Authors: Lamine Diop, Marc Plantevit, Arnaud Soulet
Abstract: Efficient learning from streaming data is important for modern data analysis due to the continuous and rapid evolution of data streams. Despite significant advancements in stream pattern mining, challenges persist, particularly in managing complex data streams like sequential and weighted itemsets. While reservoir sampling serves as a fundamental method for randomly selecting fixed-size samples from data streams, its application to such complex patterns remains largely unexplored. In this study, we introduce an approach that harnesses a weighted reservoir to facilitate direct pattern sampling from streaming batch data, thus ensuring scalability and efficiency. We present a generic algorithm capable of addressing temporal biases and handling various pattern types, including sequential, weighted, and unweighted itemsets. Through comprehensive experiments conducted on real-world datasets, we evaluate the effectiveness of our method, showcasing its ability to construct accurate incremental online classifiers for sequential data. Our approach not only enables previously unusable online machine learning models for sequential data to achieve accuracy comparable to offline baselines but also represents significant progress in the development of incremental online sequential itemset classifiers.
Authors: Moritz Haas, Jin Xu, Volkan Cevher, Leena Chennuru Vankadara
Abstract: Sharpness Aware Minimization (SAM) enhances performance across various neural architectures and datasets. As models are continually scaled up to improve performance, a rigorous understanding of SAM's scaling behaviour is paramount. To this end, we study the infinite-width limit of neural networks trained with SAM, using the Tensor Programs framework. Our findings reveal that the dynamics of standard SAM effectively reduce to applying SAM solely in the last layer in wide neural networks, even with optimal hyperparameters. In contrast, we identify a stable parameterization with layerwise perturbation scaling, which we call $\textit{Maximal Update and Perturbation Parameterization}$ ($\mu$P$^2$), that ensures all layers are both feature learning and effectively perturbed in the limit. Through experiments with MLPs, ResNets and Vision Transformers, we empirically demonstrate that $\mu$P$^2$ is the first parameterization to achieve hyperparameter transfer of the joint optimum of learning rate and perturbation radius across model scales. Moreover, we provide an intuitive condition to derive $\mu$P$^2$ for other perturbation rules like Adaptive SAM and SAM-ON, also ensuring balanced perturbation effects across all layers.
Authors: Yilun Zhu, Jianxin Zhang, Aditya Gangrade, Clayton Scott
Abstract: We establish a new theoretical framework for learning under multi-class, instance-dependent label noise. This framework casts learning with label noise as a form of domain adaptation, in particular, domain adaptation under posterior drift. We introduce the concept of \emph{relative signal strength} (RSS), a pointwise measure that quantifies the transferability from noisy to clean posterior. Using RSS, we establish nearly matching upper and lower bounds on the excess risk. Our theoretical findings support the simple \emph{Noise Ignorant Empirical Risk Minimization (NI-ERM)} principle, which minimizes empirical risk while ignoring label noise. Finally, we translate this theoretical insight into practice: by using NI-ERM to fit a linear classifier on top of a self-supervised feature extractor, we achieve state-of-the-art performance on the CIFAR-N data challenge.
Authors: Viviana Alejandra Diaz, Leandro Martin Salomone, Marcela Zuccalli
Abstract: Lagrangian Neural Networks (LNNs) are a powerful tool for addressing physical systems, particularly those governed by conservation laws. LNNs can parametrize the Lagrangian of a system to predict trajectories with nearly conserved energy. These techniques have proven effective in unconstrained systems as well as those with holonomic constraints. In this work, we adapt LNN techniques to mechanical systems with nonholonomic constraints. We test our approach on some well-known examples with nonholonomic constraints, showing that incorporating these restrictions into the neural network's learning improves not only trajectory estimation accuracy but also ensures adherence to constraints and exhibits better energy behavior compared to the unconstrained counterpart.
Authors: Wang Du-Yi, Liang Guo, Liu Guangwu, Zhang Kun
Abstract: Derivative-free optimization (DFO) is vital in solving complex optimization problems where only noisy function evaluations are available through an oracle. Within this domain, DFO via finite difference (FD) approximation has emerged as a powerful method. Two classical approaches are the Kiefer-Wolfowitz (KW) and simultaneous perturbation stochastic approximation (SPSA) algorithms, which estimate gradients using just two samples in each iteration to conserve samples. However, this approach yields imprecise gradient estimators, necessitating diminishing step sizes to ensure convergence, often resulting in slow optimization progress. In contrast, FD estimators constructed from batch samples approximate gradients more accurately. While gradient descent algorithms using batch-based FD estimators achieve more precise results in each iteration, they require more samples and permit fewer iterations. This raises a fundamental question: which approach is more effective -- KW-style methods or DFO with batch-based FD estimators? This paper conducts a comprehensive experimental comparison among these approaches, examining the fundamental trade-off between gradient estimation accuracy and iteration steps. Through extensive experiments in both low-dimensional and high-dimensional settings, we demonstrate a surprising finding: when an efficient batch-based FD estimator is applied, its corresponding gradient descent algorithm generally shows better performance compared to classical KW and SPSA algorithms in our tested scenarios.
Authors: Thomas Crasson, Yacine Nabet, Mathias L\'ecuyer
Abstract: Deep learning time-series models are often used to make forecasts that inform downstream decisions. Since these decisions can differ from those in the training set, there is an implicit requirement that time-series models will generalize outside of their training distribution. Despite this core requirement, time-series models are typically trained and evaluated on in-distribution predictive tasks. We extend the orthogonal statistical learning framework to train causal time-series models that generalize better when forecasting the effect of actions outside of their training distribution. To evaluate these models, we leverage Regression Discontinuity Designs popular in economics to construct a test set of causal treatment effects.
Authors: Tang Li, Mengmeng Ma, Xi Peng
Abstract: Large pretrained foundation models demonstrate exceptional performance and, in some high-stakes applications, even surpass human experts. However, most of these models are currently evaluated primarily on prediction accuracy, overlooking the validity of the rationales behind their accurate predictions. For the safe deployment of foundation models, there is a pressing need to ensure double-correct predictions, i.e., correct prediction backed by correct rationales. To achieve this, we propose a two-phase scheme: First, we curate a new dataset that offers structured rationales for visual recognition tasks. Second, we propose a rationale-informed optimization method to guide the model in disentangling and localizing visual evidence for each rationale, without requiring manual annotations. Extensive experiments and ablation studies demonstrate that our model outperforms state-of-the-art models by up to 10.1% in prediction accuracy across a wide range of tasks. Furthermore, our method significantly improves the model's rationale correctness, improving localization by 7.5% and disentanglement by 36.5%. Our dataset, source code, and pretrained weights: https://github.com/deep-real/DCP
Authors: Krishna Teja Chitty-Venkata, Siddhisanket Raskar, Bharat Kale, Farah Ferdaus, Aditya Tanikanti, Ken Raffenetti, Valerie Taylor, Murali Emani, Venkatram Vishwanath
Abstract: Large Language Models (LLMs) have propelled groundbreaking advancements across several domains and are commonly used for text generation applications. However, the computational demands of these complex models pose significant challenges, requiring efficient hardware acceleration. Benchmarking the performance of LLMs across diverse hardware platforms is crucial to understanding their scalability and throughput characteristics. We introduce LLM-Inference-Bench, a comprehensive benchmarking suite to evaluate the hardware inference performance of LLMs. We thoroughly analyze diverse hardware platforms, including GPUs from Nvidia and AMD and specialized AI accelerators, Intel Habana and SambaNova. Our evaluation includes several LLM inference frameworks and models from LLaMA, Mistral, and Qwen families with 7B and 70B parameters. Our benchmarking results reveal the strengths and limitations of various models, hardware platforms, and inference frameworks. We provide an interactive dashboard to help identify configurations for optimal performance for a given hardware platform.
Authors: Pantelis I. Kaplanoglou, Konstantinos Diamantaras
Abstract: Our proposed framework attempts to break the trade-off between performance and explainability by introducing an explainable-by-design convolutional neural network (CNN) based on the lateral inhibition mechanism. The ExplaiNet model consists of the predictor, that is a high-accuracy CNN with residual or dense skip connections, and the explainer probabilistic graph that expresses the spatial interactions of the network neurons. The value on each graph node is a local discrete feature (LDF) vector, a patch descriptor that represents the indices of antagonistic neurons ordered by the strength of their activations, which are learned with gradient descent. Using LDFs as sequences we can increase the conciseness of explanations by repurposing EXTREME, an EM-based sequence motif discovery method that is typically used in molecular biology. Having a discrete feature motif matrix for each one of intermediate image representations, instead of a continuous activation tensor, allows us to leverage the inherent explainability of Bayesian networks. By collecting observations and directly calculating probabilities, we can explain causal relationships between motifs of adjacent levels and attribute the model's output to global motifs. Moreover, experiments on various tiny image benchmark datasets confirm that our predictor ensures the same level of performance as the baseline architecture for a given count of parameters and/or layers. Our novel method shows promise to exceed this performance while providing an additional stream of explanations. In the solved MNIST classification task, it reaches a comparable to the state-of-the-art performance for single models, using standard training setup and 0.75 million parameters.
Authors: Charles Westphal, Stephen Hailes, Mirco Musolesi
Abstract: Model pruning is attracting increasing interest because of its positive implications in terms of resource consumption and costs. A variety of methods have been developed in the past years. In particular, structured pruning techniques discern the importance of nodes in neural networks (NNs) and filters in convolutional neural networks (CNNs). Global versions of these rank all nodes in a network and select the top-k, offering an advantage over local methods that rank nodes only within individual layers. By evaluating all nodes simultaneously, global techniques provide greater control over the network architecture, which improves performance. However, the ranking and selecting process carried out during global pruning can have several major drawbacks. First, the ranking is not updated in real time based on the pruning already performed, making it unable to account for inter-node interactions. Second, it is not uncommon for whole layers to be removed from a model, which leads to untrainable networks. Lastly, global pruning methods do not offer any guarantees regarding re-training. In order to address these issues, we introduce Mutual Information Preserving Pruning (MIPP). The fundamental principle of our method is to select nodes such that the mutual information (MI) between the activations of adjacent layers is maintained. We evaluate MIPP on an array of vision models and datasets, including a pre-trained ResNet50 on ImageNet, where we demonstrate MIPP's ability to outperform state-of-the-art methods. The implementation of MIPP will be made available upon publication.
Authors: Weiqin Yang, Jiawei Chen, Xin Xin, Sheng Zhou, Binbin Hu, Yan Feng, Chun Chen, Can Wang
Abstract: Softmax Loss (SL) is widely applied in recommender systems (RS) and has demonstrated effectiveness. This work analyzes SL from a pairwise perspective, revealing two significant limitations: 1) the relationship between SL and conventional ranking metrics like DCG is not sufficiently tight; 2) SL is highly sensitive to false negative instances. Our analysis indicates that these limitations are primarily due to the use of the exponential function. To address these issues, this work extends SL to a new family of loss functions, termed Pairwise Softmax Loss (PSL), which replaces the exponential function in SL with other appropriate activation functions. While the revision is minimal, we highlight three merits of PSL: 1) it serves as a tighter surrogate for DCG with suitable activation functions; 2) it better balances data contributions; and 3) it acts as a specific BPR loss enhanced by Distributionally Robust Optimization (DRO). We further validate the effectiveness and robustness of PSL through empirical experiments. The code is available at https://github.com/Tiny-Snow/IR-Benchmark.
Authors: Mujin Cheon, Jay H. Lee, Dong-Yeun Koh, Calvin Tsay
Abstract: Conventional methods for Bayesian optimization (BO) primarily involve one-step optimal decisions (e.g., maximizing expected improvement of the next step). To avoid myopic behavior, multi-step lookahead BO algorithms such as rollout strategies consider the sequential decision-making nature of BO, i.e., as a stochastic dynamic programming (SDP) problem, demonstrating promising results in recent years. However, owing to the curse of dimensionality, most of these methods make significant approximations or suffer scalability issues, e.g., being limited to two-step lookahead. This paper presents a novel reinforcement learning (RL)-based framework for multi-step lookahead BO in high-dimensional black-box optimization problems. The proposed method enhances the scalability and decision-making quality of multi-step lookahead BO by efficiently solving the SDP of the BO process in a near-optimal manner using RL. We first introduce an Attention-DeepSets encoder to represent the state of knowledge to the RL agent and employ off-policy learning to accelerate its initial training. We then propose a multi-task, fine-tuning procedure based on end-to-end (encoder-RL) on-policy learning. We evaluate the proposed method, EARL-BO (Encoder Augmented RL for Bayesian Optimization), on both synthetic benchmark functions and real-world hyperparameter optimization problems, demonstrating significantly improved performance compared to existing multi-step lookahead and high-dimensional BO methods.
Authors: Mark D\'iaz, Angela DR Smith
Abstract: Human experts are often engaged in the development of machine learning systems to collect and validate data, consult on algorithm development, and evaluate system performance. At the same time, who counts as an 'expert' and what constitutes 'expertise' is not always explicitly defined. In this work, we review 112 academic publications that explicitly reference 'expert' and 'expertise' and that describe the development of machine learning (ML) systems to survey how expertise is characterized and the role experts play. We find that expertise is often undefined and forms of knowledge outside of formal education and professional certification are rarely sought, which has implications for the kinds of knowledge that are recognized and legitimized in ML development. Moreover, we find that expert knowledge tends to be utilized in ways focused on mining textbook knowledge, such as through data annotation. We discuss the ways experts are engaged in ML development in relation to deskilling, the social construction of expertise, and implications for responsible AI development. We point to a need for reflection and specificity in justifications of domain expert engagement, both as a matter of documentation and reproducibility, as well as a matter of broadening the range of recognized expertise.
Authors: Felix Koehler, Simon Niedermayr, R\"udiger Westermann, Nils Thuerey
Abstract: We introduce the Autoregressive PDE Emulator Benchmark (APEBench), a comprehensive benchmark suite to evaluate autoregressive neural emulators for solving partial differential equations. APEBench is based on JAX and provides a seamlessly integrated differentiable simulation framework employing efficient pseudo-spectral methods, enabling 46 distinct PDEs across 1D, 2D, and 3D. Facilitating systematic analysis and comparison of learned emulators, we propose a novel taxonomy for unrolled training and introduce a unique identifier for PDE dynamics that directly relates to the stability criteria of classical numerical methods. APEBench enables the evaluation of diverse neural architectures, and unlike existing benchmarks, its tight integration of the solver enables support for differentiable physics training and neural-hybrid emulators. Moreover, APEBench emphasizes rollout metrics to understand temporal generalization, providing insights into the long-term behavior of emulating PDE dynamics. In several experiments, we highlight the similarities between neural emulators and numerical simulators.
Authors: Paulius Rauba, Nabeel Seedat, Krzysztof Kacprzyk, Mihaela van der Schaar
Abstract: Real-world machine learning systems often encounter model performance degradation due to distributional shifts in the underlying data generating process (DGP). Existing approaches to addressing shifts, such as concept drift adaptation, are limited by their reason-agnostic nature. By choosing from a pre-defined set of actions, such methods implicitly assume that the causes of model degradation are irrelevant to what actions should be taken, limiting their ability to select appropriate adaptations. In this paper, we propose an alternative paradigm to overcome these limitations, called self-healing machine learning (SHML). Contrary to previous approaches, SHML autonomously diagnoses the reason for degradation and proposes diagnosis-based corrective actions. We formalize SHML as an optimization problem over a space of adaptation actions to minimize the expected risk under the shifted DGP. We introduce a theoretical framework for self-healing systems and build an agentic self-healing solution H-LLM which uses large language models to perform self-diagnosis by reasoning about the structure underlying the DGP, and self-adaptation by proposing and evaluating corrective actions. Empirically, we analyze different components of H-LLM to understand why and when it works, demonstrating the potential of self-healing ML.
Authors: Tempest A. van Schaik, Xinggang Liu, Louis Atallah, Omar Badawi
Abstract: This work proposes a fairness monitoring approach for machine learning models that predict patient mortality in the ICU. We investigate how well models perform for patient groups with different race, sex and medical diagnoses. We investigate Documentation bias in clinical measurement, showing how fairness analysis provides a more detailed and insightful comparison of model performance than traditional accuracy metrics alone.
Authors: Kan Li, Jos\'e C. Pr\'incipe
Abstract: Motivated by the surge of interest in Koopman operator theory, we propose a machine-learning alternative based on a functional Bayesian perspective for operator-theoretic modeling of unknown, data-driven, nonlinear dynamical systems. This formulation is directly done in an infinite-dimensional space of linear operators or Hilbert space with universal approximation property. The theory of reproducing kernel Hilbert space (RKHS) allows the lifting of nonlinear dynamics to a potentially infinite-dimensional space via linear embeddings, where a general nonlinear function is represented as a set of linear functions or operators in the functional space. This allows us to apply classical linear Bayesian methods such as the Kalman filter directly in the Hilbert space, yielding nonlinear solutions in the original input space. This kernel perspective on the Koopman operator offers two compelling advantages. First, the Hilbert space can be constructed deterministically, agnostic to the nonlinear dynamics. The Gaussian kernel is universal, approximating uniformly an arbitrary continuous target function over any compact domain. Second, Bayesian filter is an adaptive, linear minimum-variance algorithm, allowing the system to update the Koopman operator and continuously track the changes across an extended period of time, ideally suited for modern data-driven applications such as real-time machine learning using streaming data. In this paper, we present several practical implementations to obtain a finite-dimensional approximation of the functional Bayesian filter (FBF). Due to the rapid decay of the Gaussian kernel, excellent approximation is obtained with a small dimension. We demonstrate that this practical approach can obtain accurate results and outperform finite-dimensional Koopman decomposition.
Authors: Nassim Oufattole, Teya Bergamaschi, Aleksia Kolo, Hyewon Jeong, Hanna Gaggin, Collin M. Stultz, Matthew B. A. McDermott
Abstract: Effective, reliable, and scalable development of machine learning (ML) solutions for structured electronic health record (EHR) data requires the ability to reliably generate high-quality baseline models for diverse supervised learning tasks in an efficient and performant manner. Historically, producing such baseline models has been a largely manual effort--individual researchers would need to decide on the particular featurization and tabularization processes to apply to their individual raw, longitudinal data; and then train a supervised model over those data to produce a baseline result to compare novel methods against, all for just one task and one dataset. In this work, powered by complementary advances in core data standardization through the MEDS framework, we dramatically simplify and accelerate this process of tabularizing irregularly sampled time-series data, providing researchers the ability to automatically and scalably featurize and tabularize their longitudinal EHR data across tens of thousands of individual features, hundreds of millions of clinical events, and diverse windowing horizons and aggregation strategies, all before ultimately leveraging these tabular data to automatically produce high-caliber XGBoost baselines in a highly computationally efficient manner. This system scales to dramatically larger datasets than tabularization tools currently available to the community and enables researchers with any MEDS format dataset to immediately begin producing reliable and performant baseline prediction results on various tasks, with minimal human effort required. This system will greatly enhance the reliability, reproducibility, and ease of development of powerful ML solutions for health problems across diverse datasets and clinical settings.
Authors: Beyazit Yalcinkaya, Niklas Lauffer, Marcell Vazquez-Chanlatte, Sanjit A. Seshia
Abstract: Goal-conditioned reinforcement learning is a powerful way to control an AI agent's behavior at runtime. That said, popular goal representations, e.g., target states or natural language, are either limited to Markovian tasks or rely on ambiguous task semantics. We propose representing temporal goals using compositions of deterministic finite automata (cDFAs) and use cDFAs to guide RL agents. cDFAs balance the need for formal temporal semantics with ease of interpretation: if one can understand a flow chart, one can understand a cDFA. On the other hand, cDFAs form a countably infinite concept class with Boolean semantics, and subtle changes to the automaton can result in very different tasks, making them difficult to condition agent behavior on. To address this, we observe that all paths through a DFA correspond to a series of reach-avoid tasks and propose pre-training graph neural network embeddings on "reach-avoid derived" DFAs. Through empirical evaluation, we demonstrate that the proposed pre-training method enables zero-shot generalization to various cDFA task classes and accelerated policy specialization without the myopic suboptimality of hierarchical methods.
Authors: Jos\'e Ignacio Olalde-Verano, Sascha Kirch, Clara P\'erez-Molina, Sergio Martin
Abstract: The state of health (SOH) of a Li-ion battery is a critical parameter that determines the remaining capacity and the remaining lifetime of the battery. In this paper, we propose SambaMixer a novel structured state space model (SSM) for predicting the state of health of Li-ion batteries. The proposed SSM is based on the MambaMixer architecture, which is designed to handle multi-variate time signals. We evaluate our model on the NASA battery discharge dataset and show that our model outperforms the state-of-the-art on this dataset. We further introduce a novel anchor-based resampling method which ensures time signals are of the expected length while also serving as augmentation technique. Finally, we condition prediction on the sample time and the cycle time difference using positional encodings to improve the performance of our model and to learn recuperation effects. Our results proof that our model is able to predict the SOH of Li-ion batteries with high accuracy and robustness.
Authors: Alan Jeffares, Alicia Curth, Mihaela van der Schaar
Abstract: Deep learning sometimes appears to work in unexpected ways. In pursuit of a deeper understanding of its surprising behaviors, we investigate the utility of a simple yet accurate model of a trained neural network consisting of a sequence of first-order approximations telescoping out into a single empirically operational tool for practical analysis. Across three case studies, we illustrate how it can be applied to derive new empirical insights on a diverse range of prominent phenomena in the literature -- including double descent, grokking, linear mode connectivity, and the challenges of applying deep learning on tabular data -- highlighting that this model allows us to construct and extract metrics that help predict and understand the a priori unexpected performance of neural networks. We also demonstrate that this model presents a pedagogical formalism allowing us to isolate components of the training process even in complex contemporary settings, providing a lens to reason about the effects of design choices such as architecture & optimization strategy, and reveals surprising parallels between neural network learning and gradient boosting.
Authors: David Smerkous, Qinxun Bai, Fuxin Li
Abstract: Particle-based Bayesian deep learning often requires a similarity metric to compare two networks. However, naive similarity metrics lack permutation invariance and are inappropriate for comparing networks. Centered Kernel Alignment (CKA) on feature kernels has been proposed to compare deep networks but has not been used as an optimization objective in Bayesian deep learning. In this paper, we explore the use of CKA in Bayesian deep learning to generate diverse ensembles and hypernetworks that output a network posterior. Noting that CKA projects kernels onto a unit hypersphere and that directly optimizing the CKA objective leads to diminishing gradients when two networks are very similar. We propose adopting the approach of hyperspherical energy (HE) on top of CKA kernels to address this drawback and improve training stability. Additionally, by leveraging CKA-based feature kernels, we derive feature repulsive terms applied to synthetically generated outlier examples. Experiments on both diverse ensembles and hypernetworks show that our approach significantly outperforms baselines in terms of uncertainty quantification in both synthetic and realistic outlier detection tasks.
Authors: Grace Kim, Luca Powell, Filip Svoboda, Nicholas Lane
Abstract: Space has emerged as an exciting new application area for machine learning, with several missions equipping deep learning capabilities on-board spacecraft. Pre-processing satellite data through on-board training is necessary to address the satellite downlink deficit, as not enough transmission opportunities are available to match the high rates of data generation. To scale this effort across entire constellations, collaborated training in orbit has been enabled through federated learning (FL). While current explorations of FL in this context have successfully adapted FL algorithms for scenario-specific constraints, these theoretical FL implementations face several limitations that prevent progress towards real-world deployment. To address this gap, we provide a holistic exploration of the FL in space domain on several fronts. 1) We develop a method for space-ification of existing FL algorithms, evaluated on 2) FLySTacK, our novel satellite constellation design and hardware aware testing platform where we perform rigorous algorithm evaluations. Finally we introduce 3) AutoFLSat, a generalized, hierarchical, autonomous FL algorithm for space that provides a 12.5% to 37.5% reduction in model training time than leading alternatives.
Authors: Koffi Ismael Ouattara
Abstract: Trustworthiness in neural networks is crucial for their deployment in critical applications, where reliability, confidence, and uncertainty play pivotal roles in decision-making. Traditional performance metrics such as accuracy and precision fail to capture these aspects, particularly in cases where models exhibit overconfidence. To address these limitations, this paper introduces a novel framework for quantifying the trustworthiness of neural networks by incorporating subjective logic into the evaluation of Expected Calibration Error (ECE). This method provides a comprehensive measure of trust, disbelief, and uncertainty by clustering predicted probabilities and fusing opinions using appropriate fusion operators. We demonstrate the effectiveness of this approach through experiments on MNIST and CIFAR-10 datasets, where post-calibration results indicate improved trustworthiness. The proposed framework offers a more interpretable and nuanced assessment of AI models, with potential applications in sensitive domains such as healthcare and autonomous systems.
Authors: Yiwei Wu, Leah Ajmani, Shayne Longpre, Hanlin Li
Abstract: As new machine learning methods demand larger training datasets, researchers and developers face significant challenges in dataset management. Although ethics reviews, documentation, and checklists have been established, it remains uncertain whether consistent dataset management practices exist across the community. This lack of a comprehensive overview hinders our ability to diagnose and address fundamental tensions and ethical issues related to managing large datasets. We present a systematic review of datasets published at the NeurIPS Datasets and Benchmarks track, focusing on four key aspects: provenance, distribution, ethical disclosure, and licensing. Our findings reveal that dataset provenance is often unclear due to ambiguous filtering and curation processes. Additionally, a variety of sites are used for dataset hosting, but only a few offer structured metadata and version control. These inconsistencies underscore the urgent need for standardized data infrastructures for the publication and management of datasets.
Authors: Jianwen Gan, Yan Chen, Peng Zhou, Liang Du
Abstract: Most of the research on clustering ensemble focuses on designing practical consistency learning algorithms.To solve the problems that the quality of base clusters varies and the low-quality base clusters have an impact on the performance of the clustering ensemble, from the perspective of data mining, the intrinsic connections of data were mined based on the base clusters, and a high-order information fusion algorithm was proposed to represent the connections between data from different dimensions, namely Clustering Ensemble with High-order Consensus learning (HCLCE). Firstly, each high-order information was fused into a new structured consistency matrix. Then, the obtained multiple consistency matrices were fused together. Finally, multiple information was fused into a consistent result. Experimental results show that LCLCE algorithm has the clustering accuracy improved by an average of 7.22%, and the Normalized Mutual Information (NMI) improved by an average of 9.19% compared with the suboptimal Locally Weighted Evidence Accumulation (LWEA) algorithm. It can be seen that the proposed algorithm can obtain better clustering results compared with clustering ensemble algorithms and using one information alone.
Authors: Yunhui Liang, Jianwen Gan, Yan Chen, Peng Zhou, Liang Du
Abstract: Aiming at the problem that existing methods could not fully capture the intrinsic structure of data without considering the higher-order neighborhood information of the data, we proposed an unsupervised feature selection algorithm based on graph filtering and self-representation. Firstly,a higher-order graph filter was applied to the data to obtain its smooth representation,and a regularizer was designed to combine the higher-order graph information for the self-representation matrix learning to capture the intrinsic structure of the data. Secondly,l2,1 norm was used to reconstruct the error term and feature selection matrix to enhance the robustness and row sparsity of the model to select the discriminant features. Finally, an iterative algorithm was applied to effectively solve the proposed objective function and simulation experiments were carried out to verify the effectiveness of the proposed algorithm.
Authors: Diptarka Saha, Zihe Liu, Feng Liang
Abstract: Model Compression has drawn much attention within the deep learning community recently. Compressing a dense neural network offers many advantages including lower computation cost, deployability to devices of limited storage and memories, and resistance to adversarial attacks. This may be achieved via weight pruning or fully discarding certain input features. Here we demonstrate a novel strategy to emulate principles of Bayesian model selection in a deep learning setup. Given a fully connected Bayesian neural network with spike-and-slab priors trained via a variational algorithm, we obtain the posterior inclusion probability for every node that typically gets lost. We employ these probabilities for pruning and feature selection on a host of simulated and real-world benchmark data and find evidence of better generalizability of the pruned model in all our experiments.
Authors: Quan Zhou, Changhua Pei, Fei Sun, Jing Han, Zhengwei Gao, Dan Pei, Haiming Zhang, Gaogang Xie, Jianhui Li
Abstract: Time series anomaly detection (TSAD) has become an essential component of large-scale cloud services and web systems because it can promptly identify anomalies, providing early warnings to prevent greater losses. Deep learning-based forecasting methods have become very popular in TSAD due to their powerful learning capabilities. However, accurate predictions don't necessarily lead to better anomaly detection. Due to the common occurrence of noise, i.e., local peaks and drops in time series, existing black-box learning methods can easily learn these unintended patterns, significantly affecting anomaly detection performance. Kolmogorov-Arnold Networks (KAN) offers a potential solution by decomposing complex temporal sequences into a combination of multiple univariate functions, making the training process more controllable. However, KAN optimizes univariate functions using spline functions, which are also susceptible to the influence of local anomalies. To address this issue, we present KAN-AD, which leverages the Fourier series to emphasize global temporal patterns, thereby mitigating the influence of local peaks and drops. KAN-AD improves both effectiveness and efficiency by transforming the existing black-box learning approach into learning the weights preceding univariate functions. Experimental results show that, compared to the current state-of-the-art, we achieved an accuracy increase of 15% while boosting inference speed by 55 times.
Authors: Alexandru T. Cismaru
Abstract: Large amounts of traffic can lead to negative effects such as increased car accidents, air pollution, and significant time wasted. Understanding traffic speeds on any given road segment can be highly beneficial for traffic management strategists seeking to reduce congestion. While recent studies have primarily focused on modeling spatial dependencies by using graph convolutional networks (GCNs) over fixed weighted graphs, the relationships between nodes are often more complex, with edges that interact dynamically. This paper addresses both the temporal patterns in traffic data and the intricate spatial dependencies by introducing the Signal-Enhanced Graph Convolutional Network Long Short Term Memory (SGCN-LSTM) model for predicting traffic speeds across road networks. Extensive experiments on the PEMS-BAY road network traffic dataset demonstrate the SGCN-LSTM model's effectiveness, yielding significant improvements in Mean Absolute Error (MAE), Root Mean Square Error (RMSE), and Mean Absolute Percentage Error (MAPE) compared to benchmark models on the same dataset.
Authors: Ashkan Golgoon, Ryan Franks, Khashayar Filom, Arjun Ravi Kannan
Abstract: In many industrial applications, it is common that the graph embeddings generated from training GNNs are used in an ensemble model where the embeddings are combined with other tabular features (e.g., original node or edge features) in a downstream ML task. The tabular features may even arise naturally if, e.g., one tries to build a graph such that some of the node or edge features are stored in a tabular format. Here we address the problem of explaining the output of such ensemble models for which the input features consist of learned neural graph embeddings combined with additional tabular features. We propose MBExplainer, a model-agnostic explanation approach for downstream models with augmented graph embeddings. MBExplainer returns a human-legible triple as an explanation for an instance prediction of the whole pipeline consisting of three components: a subgraph with the highest importance, the topmost important nodal features, and the topmost important augmented downstream features. A game-theoretic formulation is used to take the contributions of each component and their interactions into account by assigning three Shapley values corresponding to their own specific games. Finding the explanation requires an efficient search through the corresponding local search spaces corresponding to each component. MBExplainer applies a novel multilevel search algorithm that enables simultaneous pruning of local search spaces in a computationally tractable way. In particular, three interweaved Monte Carlo Tree Search are utilized to iteratively prune the local search spaces. MBExplainer also includes a global search algorithm that uses contextual bandits to efficiently allocate pruning budget among the local search spaces. We show the effectiveness of MBExplainer by presenting a set of comprehensive numerical examples on multiple public graph datasets for both node and graph classification tasks.
Authors: David A. Danhofer
Abstract: The crucial role of convolutional models, both as standalone vision models and backbones in foundation models, necessitates effective acceleration techniques. This paper proposes a novel method to learn semi-structured sparsity patterns for convolution kernels in the form of maskings enabling the utilization of readily available hardware accelerations. The approach accelerates convolutional models more than two-fold during inference without decreasing model performance. At the same time, the original model weights and structure remain unchanged keeping the model thus easily updatable. Beyond the immediate practical use, the effect of maskings on prediction is easily quantifiable. Therefore, guarantees on model predictions under maskings are derived showing stability bounds for learned maskings even after updating the original underlying model.
Authors: Yeachan Kim, Junho Kim, Wing-Lam Mok, Jun-Hyung Park, SangKeun Lee
Abstract: Despite the versatility of pre-trained language models (PLMs) across domains, their large memory footprints pose significant challenges in federated learning (FL), where the training model has to be distributed between a server and clients. One potential solution to bypass such constraints might be the use of parameter-efficient fine-tuning (PEFT) in the context of FL. However, we have observed that typical PEFT tends to severely suffer from heterogeneity among clients in FL scenarios, resulting in unstable and slow convergence. In this paper, we propose Client-Customized Adaptation (C2A), a novel hypernetwork-based FL framework that generates client-specific adapters by conditioning the client information. With the effectiveness of the hypernetworks in generating customized weights through learning to adopt the different characteristics of inputs, C2A can maximize the utility of shared model parameters while minimizing the divergence caused by client heterogeneity. To verify the efficacy of C2A, we perform extensive evaluations on FL scenarios involving heterogeneity in label and language distributions. Comprehensive evaluation results clearly support the superiority of C2A in terms of both efficiency and effectiveness in FL scenarios.
Authors: Dogyun Park, Sojin Lee, Sihyeon Kim, Taehoon Lee, Youngjoon Hong, Hyunwoo J. Kim
Abstract: Rectified flow and reflow procedures have significantly advanced fast generation by progressively straightening ordinary differential equation (ODE) flows. They operate under the assumption that image and noise pairs, known as couplings, can be approximated by straight trajectories with constant velocity. However, we observe that modeling with constant velocity and using reflow procedures have limitations in accurately learning straight trajectories between pairs, resulting in suboptimal performance in few-step generation. To address these limitations, we introduce Constant Acceleration Flow (CAF), a novel framework based on a simple constant acceleration equation. CAF introduces acceleration as an additional learnable variable, allowing for more expressive and accurate estimation of the ODE flow. Moreover, we propose two techniques to further improve estimation accuracy: initial velocity conditioning for the acceleration model and a reflow process for the initial velocity. Our comprehensive studies on toy datasets, CIFAR-10, and ImageNet 64x64 demonstrate that CAF outperforms state-of-the-art baselines for one-step generation. We also show that CAF dramatically improves few-step coupling preservation and inversion over Rectified flow. Code is available at \href{https://github.com/mlvlab/CAF}{https://github.com/mlvlab/CAF}.
URLs: https://github.com/mlvlab/CAF, https://github.com/mlvlab/CAF
Authors: Connor J. Mclaughlin, Lili Su
Abstract: Federated learning (FL) is a distributed learning framework that leverages commonalities between distributed client datasets to train a global model. Under heterogeneous clients, however, FL can fail to produce stable training results. Personalized federated learning (PFL) seeks to address this by learning individual models tailored to each client. One approach is to decompose model training into shared representation learning and personalized classifier training. Nonetheless, previous works struggle to navigate the bias-variance trade-off in classifier learning, relying solely on limited local datasets or introducing costly techniques to improve generalization. In this work, we frame representation learning as a generative modeling task, where representations are trained with a classifier based on the global feature distribution. We then propose an algorithm, pFedFDA, that efficiently generates personalized models by adapting global generative classifiers to their local feature distributions. Through extensive computer vision benchmarks, we demonstrate that our method can adjust to complex distribution shifts with significant improvements over current state-of-the-art in data-scarce settings.
Authors: Karine Karine, Benjamin M. Marlin
Abstract: The use of reinforcement learning (RL) to learn policies for just-in-time adaptive interventions (JITAIs) is of significant interest in many behavioral intervention domains including improving levels of physical activity. In a messaging-based physical activity JITAI, a mobile health app is typically used to send messages to a participant to encourage engagement in physical activity. In this setting, RL methods can be used to learn what intervention options to provide to a participant in different contexts. However, deploying RL methods in real physical activity adaptive interventions comes with challenges: the cost and time constraints of real intervention studies result in limited data to learn adaptive intervention policies. Further, commonly used RL simulation environments have dynamics that are of limited relevance to physical activity adaptive interventions and thus shed little light on what RL methods may be optimal for this challenging application domain. In this paper, we introduce StepCountJITAI, an RL environment designed to foster research on RL methods that address the significant challenges of policy learning for adaptive behavioral interventions.
Authors: Vivek Jayaram, Ira Kemelmacher-Shlizerman, Steven M. Seitz, John Thickstun
Abstract: This paper describes an efficient algorithm for solving noisy linear inverse problems using pretrained diffusion models. Extending the paradigm of denoising diffusion implicit models (DDIM), we propose constrained diffusion implicit models (CDIM) that modify the diffusion updates to enforce a constraint upon the final output. For noiseless inverse problems, CDIM exactly satisfies the constraints; in the noisy case, we generalize CDIM to satisfy an exact constraint on the residual distribution of the noise. Experiments across a variety of tasks and metrics show strong performance of CDIM, with analogous inference acceleration to unconstrained DDIM: 10 to 50 times faster than previous conditional diffusion methods. We demonstrate the versatility of our approach on many problems including super-resolution, denoising, inpainting, deblurring, and 3D point cloud reconstruction.
Authors: Yeonsung Jung, Jaeyun Song, June Yong Yang, Jin-Hwa Kim, Sung-Yub Kim, Eunho Yang
Abstract: Learning generalized models from biased data is an important undertaking toward fairness in deep learning. To address this issue, recent studies attempt to identify and leverage bias-conflicting samples free from spurious correlations without prior knowledge of bias or an unbiased set. However, spurious correlation remains an ongoing challenge, primarily due to the difficulty in precisely detecting these samples. In this paper, inspired by the similarities between mislabeled samples and bias-conflicting samples, we approach this challenge from a novel perspective of mislabeled sample detection. Specifically, we delve into Influence Function, one of the standard methods for mislabeled sample detection, for identifying bias-conflicting samples and propose a simple yet effective remedy for biased models by leveraging them. Through comprehensive analysis and experiments on diverse datasets, we demonstrate that our new perspective can boost the precision of detection and rectify biased models effectively. Furthermore, our approach is complementary to existing methods, showing performance improvement even when applied to models that have already undergone recent debiasing techniques.
Authors: Utsav Singh, Souradip Chakraborty, Wesley A. Suttle, Brian M. Sadler, Anit Kumar Sahu, Mubarak Shah, Vinay P. Namboodiri, Amrit Singh Bedi
Abstract: This work introduces Hierarchical Preference Optimization (HPO), a novel approach to hierarchical reinforcement learning (HRL) that addresses non-stationarity and infeasible subgoal generation issues when solving complex robotic control tasks. HPO leverages maximum entropy reinforcement learning combined with token-level Direct Preference Optimization (DPO), eliminating the need for pre-trained reference policies that are typically unavailable in challenging robotic scenarios. Mathematically, we formulate HRL as a bi-level optimization problem and transform it into a primitive-regularized DPO formulation, ensuring feasible subgoal generation and avoiding degenerate solutions. Extensive experiments on challenging robotic navigation and manipulation tasks demonstrate impressive performance of HPO, where it shows an improvement of up to 35% over the baselines. Furthermore, ablation studies validate our design choices, and quantitative analyses confirm the ability of HPO to mitigate non-stationarity and infeasible subgoal generation issues in HRL.
Authors: Lina Wang, Yunsheng Yuan, Feng Li, Lingjie Duan
Abstract: In the paradigm of decentralized learning, a group of agents collaborate to learn a global model using a distributed dataset without a central server; nevertheless, it is severely challenged by the heterogeneity of the data distribution across the agents. For example, the data may be distributed non-independently and identically, and even be noised or poisoned. To address these data challenges, we propose ROSS, a novel robust decentralized stochastic learning algorithm based on Shapley values, in this paper. Specifically, in each round, each agent aggregates the cross-gradient information from its neighbors, i.e., the derivatives of its local model with respect to the datasets of its neighbors, to update its local model in a momentum like manner, while we innovate in weighting the derivatives according to their contributions measured by Shapley values. We perform solid theoretical analysis to reveal the linear convergence speedup of our ROSS algorithm. We also verify the efficacy of our algorithm through extensive experiments on public datasets. Our results demonstrate that, in face of the above variety of data challenges, our ROSS algorithm have oblivious advantages over existing state-of-the-art proposals in terms of both convergence and prediction accuracy.
Authors: Lijia Yu, Xiao-Shan Gao, Lijun Zhang, Yibo Miao
Abstract: The neural network memorization problem is to study the expressive power of neural networks to interpolate a finite dataset. Although memorization is widely believed to have a close relationship with the strong generalizability of deep learning when using over-parameterized models, to the best of our knowledge, there exists no theoretical study on the generalizability of memorization neural networks. In this paper, we give the first theoretical analysis of this topic. Since using i.i.d. training data is a necessary condition for a learning algorithm to be generalizable, memorization and its generalization theory for i.i.d. datasets are developed under mild conditions on the data distribution. First, algorithms are given to construct memorization networks for an i.i.d. dataset, which have the smallest number of parameters and even a constant number of parameters. Second, we show that, in order for the memorization networks to be generalizable, the width of the network must be at least equal to the dimension of the data, which implies that the existing memorization networks with an optimal number of parameters are not generalizable. Third, a lower bound for the sample complexity of general memorization algorithms and the exact sample complexity for memorization algorithms with constant number of parameters are given. It is also shown that there exist data distributions such that, to be generalizable for them, the memorization network must have an exponential number of parameters in the data dimension. Finally, an efficient and generalizable memorization algorithm is given when the number of training samples is greater than the efficient memorization sample complexity of the data distribution.
Authors: Shengchao Hu, Li Shen, Ya Zhang, Dacheng Tao
Abstract: In numerous artificial intelligence applications, the collaborative efforts of multiple intelligent agents are imperative for the successful attainment of target objectives. To enhance coordination among these agents, a distributed communication framework is often employed. However, indiscriminate information sharing among all agents can be resource-intensive, and the adoption of manually pre-defined communication architectures imposes constraints on inter-agent communication, thus limiting the potential for effective collaboration. Moreover, the communication framework often remains static during inference, which may result in sustained high resource consumption, as in most cases, only key decisions necessitate information sharing among agents. In this study, we introduce a novel approach wherein we conceptualize the communication architecture among agents as a learnable graph. We formulate this problem as the task of determining the communication graph while enabling the architecture parameters to update normally, thus necessitating a bi-level optimization process. Utilizing continuous relaxation of the graph representation and incorporating attention units, our proposed approach, CommFormer, efficiently optimizes the communication graph and concurrently refines architectural parameters through gradient descent in an end-to-end manner. Additionally, we introduce a temporal gating mechanism for each agent, enabling dynamic decisions on whether to receive shared information at a given time, based on current observations, thus improving decision-making efficiency. Extensive experiments on a variety of cooperative tasks substantiate the robustness of our model across diverse cooperative scenarios, where agents are able to develop more coordinated and sophisticated strategies regardless of changes in the number of agents.
Authors: Junlin He, Jinxiao Du, Susu Xu, Wei Ma
Abstract: Multi-View Representation Learning (MVRL) aims to learn a unified representation of an object from multi-view data. Deep Canonical Correlation Analysis (DCCA) and its variants share simple formulations and demonstrate state-of-the-art performance. However, with extensive experiments, we observe the issue of model collapse, {\em i.e.}, the performance of DCCA-based methods will drop drastically when training proceeds. The model collapse issue could significantly hinder the wide adoption of DCCA-based methods because it is challenging to decide when to early stop. To this end, we develop NR-DCCA, which is equipped with a novel noise regularization approach to prevent model collapse. Theoretical analysis shows that the Correlation Invariant Property is the key to preventing model collapse, and our noise regularization forces the neural network to possess such a property. A framework to construct synthetic data with different common and complementary information is also developed to compare MVRL methods comprehensively. The developed NR-DCCA outperforms baselines stably and consistently in both synthetic and real-world datasets, and the proposed noise regularization approach can also be generalized to other DCCA-based methods such as DGCCA.
Authors: Junlin He, Jinxiao Du, Wei Ma
Abstract: Self-supervised learning (SSL) has rapidly advanced in recent years, approaching the performance of its supervised counterparts through the extraction of representations from unlabeled data. However, dimensional collapse, where a few large eigenvalues dominate the eigenspace, poses a significant obstacle for SSL. When dimensional collapse occurs on features (e.g. hidden features and representations), it prevents features from representing the full information of the data; when dimensional collapse occurs on weight matrices, their filters are self-related and redundant, limiting their expressive power. Existing studies have predominantly concentrated on the dimensional collapse of representations, neglecting whether this can sufficiently prevent the dimensional collapse of the weight matrices and hidden features. To this end, we first time propose a mitigation approach employing orthogonal regularization (OR) across the encoder, targeting both convolutional and linear layers during pretraining. OR promotes orthogonality within weight matrices, thus safeguarding against the dimensional collapse of weight matrices, hidden features, and representations. Our empirical investigations demonstrate that OR significantly enhances the performance of SSL methods across diverse benchmarks, yielding consistent gains with both CNNs and Transformer-based architectures.
Authors: Heiko Hoffmann
Abstract: Scalar variables, e.g., the orientation of a shape in an image, are commonly predicted using a single output neuron in a neural network. In contrast, the mammalian cortex represents variables with a population of neurons. In this population code, each neuron is most active at its preferred value and shows partial activity for other values. Here, we investigate the benefit of using a population code for the output layer of a neural network. We compare population codes against single-neuron outputs and one-hot vectors. First, we show theoretically and in experiments with synthetic data that population codes improve robustness to input noise in networks of stacked linear layers. Second, we demonstrate the benefit of population codes to encode ambiguous outputs, as found for symmetric objects. Using the T-LESS dataset of feature-less real-world objects, we show that population codes improve the accuracy of predicting object orientation from RGB-image input.
Authors: Zhi Zhang, Chris Chow, Yasi Zhang, Yanchao Sun, Haochen Zhang, Eric Hanchen Jiang, Han Liu, Furong Huang, Yuchen Cui, Oscar Hernan Madrid Padilla
Abstract: Lifelong reinforcement learning (RL) has been developed as a paradigm for extending single-task RL to more realistic, dynamic settings. In lifelong RL, the "life" of an RL agent is modeled as a stream of tasks drawn from a task distribution. We propose EPIC (\underline{E}mpirical \underline{P}AC-Bayes that \underline{I}mproves \underline{C}ontinuously), a novel algorithm designed for lifelong RL using PAC-Bayes theory. EPIC learns a shared policy distribution, referred to as the \textit{world policy}, which enables rapid adaptation to new tasks while retaining valuable knowledge from previous experiences. Our theoretical analysis establishes a relationship between the algorithm's generalization performance and the number of prior tasks preserved in memory. We also derive the sample complexity of EPIC in terms of RL regret. Extensive experiments on a variety of environments demonstrate that EPIC significantly outperforms existing methods in lifelong RL, offering both theoretical guarantees and practical efficacy through the use of the world policy.
Authors: JuneYoung Park, MinJae Kang
Abstract: Model Agnostic Meta Learning or MAML has become the standard for few-shot learning as a meta-learning problem. MAML is simple and can be applied to any model, as its name suggests. However, it often suffers from instability and computational inefficiency during both training and inference times. In this paper, we propose two algorithms to improve both the inner and outer loops of MAML, then pose an important question about what 'meta' learning truly is. Our first algorithm redefines the optimization problem in the function space to update the model using closed-form solutions instead of optimizing parameters through multiple gradient steps in the inner loop. In the outer loop, the second algorithm adjusts the learning of the meta-learner by assigning weights to the losses from each task of the inner loop. This method optimizes convergence during both the training and inference stages of MAML. In conclusion, our algorithms offer a new perspective on meta-learning and make significant discoveries in both theory and experiments. This research suggests a more efficient approach to few-shot learning and fast task adaptation compared to existing methods. Furthermore, it lays the foundation for establishing a new paradigm in meta-learning.
Authors: Quy-Anh Dang, Chris Ngo
Abstract: Large language models (LLMs) have enabled the development of numerous specialized, task-specific variants. However, the maintenance and deployment of these individual models present substantial challenges in terms of resource utilization and operational efficiency. In this work, we propose the \textit{Mixture of Distributions (MoD)} framework, a novel approach for merging LLMs that operates directly on their output probability distributions, rather than on model weights. Unlike traditional weight-averaging methods, MoD effectively preserves the specialized capabilities of individual models while enabling efficient knowledge sharing across tasks. Through extensive experimentation on mathematical reasoning benchmarks using Qwen2.5 models, we demonstrate that MoD significantly outperforms existing model merging techniques across multiple benchmarks. All code, data, and experimental materials are published at https://github.com/knovel-eng/mod.
Authors: Yusuke Kuwana, Yuta Goto, Takashi Shibata, Go Irie
Abstract: Large-scale pre-trained models (PTMs) provide remarkable zero-shot classification capability covering a wide variety of object classes. However, practical applications do not always require the classification of all kinds of objects, and leaving the model capable of recognizing unnecessary classes not only degrades overall accuracy but also leads to operational disadvantages. To mitigate this issue, we explore the selective forgetting problem for PTMs, where the task is to make the model unable to recognize only the specified classes while maintaining accuracy for the rest. All the existing methods assume "white-box" settings, where model information such as architectures, parameters, and gradients is available for training. However, PTMs are often "black-box," where information on such models is unavailable for commercial reasons or social responsibilities. In this paper, we address a novel problem of selective forgetting for black-box models, named Black-Box Forgetting, and propose an approach to the problem. Given that information on the model is unavailable, we optimize the input prompt to decrease the accuracy of specified classes through derivative-free optimization. To avoid difficult high-dimensional optimization while ensuring high forgetting performance, we propose Latent Context Sharing, which introduces common low-dimensional latent components among multiple tokens for the prompt. Experiments on four standard benchmark datasets demonstrate the superiority of our method with reasonable baselines. The code is available at https://github.com/yusukekwn/Black-Box-Forgetting.
Authors: Bohan Lyu, Yadi Cao, Duncan Watson-Parris, Leon Bergen, Taylor Berg-Kirkpatrick, Rose Yu
Abstract: Large Language Models (LLMs) demonstrate promising capabilities in solving simple scientific problems but often produce hallucinations for complex ones. While integrating LLMs with tools can increase reliability, this approach typically results in over-reliance on tools, diminishing the model's ability to solve simple problems through basic reasoning. In contrast, human experts first assess problem complexity using domain knowledge before choosing an appropriate solution approach. Inspired by this human problem-solving process, we propose a novel two-component fine-tuning method. In the first component World Knowledge Distillation (WKD), LLMs learn directly from solutions generated using tool's information to internalize domain knowledge. In the second component Tool Usage Adaptation (TUA), we partition problems into easy and hard categories based on the model's direct answering accuracy. While maintaining the same alignment target for easy problems as in WKD, we train the model to intelligently switch to tool usage for more challenging problems. We validate our method on six scientific benchmark datasets, spanning mathematics, climate science and epidemiology. On average, our models demonstrate a 28.18% improvement in answer accuracy and a 13.89% increase in tool usage precision across all datasets, surpassing state-of-the-art models including GPT-4o and Claude-3.5.
Authors: Jaewook Lee, Xinyang Sun, Ethan Errington, Miao Guo
Abstract: Accurate prediction of Global Warming Potential (GWP) is essential for assessing the environmental impact of chemical processes and materials. Traditional GWP prediction models rely predominantly on molecular structure, overlooking critical process-related information. In this study, we present an integrative GWP prediction model that combines molecular descriptors (MACCS keys and Mordred descriptors) with process information (process title, description, and location) to improve predictive accuracy and interpretability. Using a deep neural network (DNN) model, we achieved an R-squared of 86% on test data with Mordred descriptors, process location, and description information, representing a 25% improvement over the previous benchmark of 61%; XAI analysis further highlighted the significant role of process title embeddings in enhancing model predictions. To enhance interpretability, we employed a Kolmogorov-Arnold Network (KAN) to derive a symbolic formula for GWP prediction, capturing key molecular and process features and providing a transparent, interpretable alternative to black-box models, enabling users to gain insights into the molecular and process factors influencing GWP. Error analysis showed that the model performs reliably in densely populated data ranges, with increased uncertainty for higher GWP values. This analysis allows users to manage prediction uncertainty effectively, supporting data-driven decision-making in chemical and process design. Our results suggest that integrating both molecular and process-level information in GWP prediction models yields substantial gains in accuracy and interpretability, offering a valuable tool for sustainability assessments. Future work may extend this approach to additional environmental impact categories and refine the model to further enhance its predictive reliability.
Authors: Xuchen Xie, Yiqiao Qiu, Run Lin, Weishi Zheng, Ruixuan Wang
Abstract: This study focuses on incremental learning for image classification, exploring how to reduce catastrophic forgetting of all learned knowledge when access to old data is restricted due to memory or privacy constraints. The challenge of incremental learning lies in achieving an optimal balance between plasticity, the ability to learn new knowledge, and stability, the ability to retain old knowledge. Based on whether the task identifier (task-ID) of an image can be obtained during the test stage, incremental learning for image classifcation is divided into two main paradigms, which are task incremental learning (TIL) and class incremental learning (CIL). The TIL paradigm has access to the task-ID, allowing it to use multiple task-specific classification heads selected based on the task-ID. Consequently, in CIL, where the task-ID is unavailable, TIL methods must predict the task-ID to extend their application to the CIL paradigm. Our previous method for TIL adds task-specific batch normalization and classification heads incrementally. This work extends the method by predicting task-ID through an "unknown" class added to each classification head. The head with the lowest "unknown" probability is selected, enabling task-ID prediction and making the method applicable to CIL. The task-specific batch normalization (BN) modules effectively adjust the distribution of output feature maps across different tasks, enhancing the model's plasticity.Moreover, since BN has much fewer parameters compared to convolutional kernels, by only modifying the BN layers as new tasks arrive, the model can effectively manage parameter growth while ensuring stability across tasks. The innovation of this study lies in the first-time introduction of task-specific BN into CIL and verifying the feasibility of extending TIL methods to CIL through task-ID prediction with state-of-the-art performance on multiple datasets.
Authors: Subhadip Nandi, Neeraj Agrawal
Abstract: Few-Shot Cross-Domain NER is the process of leveraging knowledge from data-rich source domains to perform entity recognition on data scarce target domains. Most previous state-of-the-art (SOTA) approaches use pre-trained language models (PLMs) for cross-domain NER. However, these models are often domain specific. To successfully use these models for new target domains, we need to modify either the model architecture or perform model finetuning using data from the new domains. Both of these result in the creation of entirely new NER models for each target domain which is infeasible for practical scenarios. Recently,several works have attempted to use LLMs to solve Few-Shot Cross-Domain NER. However, most of these are either too expensive for practical purposes or struggle to follow LLM prompt instructions. In this paper, we propose IF-WRANER (Instruction Finetuned Word-embedding based Retrieval Augmented large language model for Named Entity Recognition), a retrieval augmented LLM, finetuned for the NER task. By virtue of the regularization techniques used during LLM finetuning and the adoption of word-level embedding over sentence-level embedding during the retrieval of in-prompt examples, IF-WRANER is able to outperform previous SOTA Few-Shot Cross-Domain NER approaches. We have demonstrated the effectiveness of our model by benchmarking its performance on the open source CrossNER dataset, on which it shows more than 2% F1 score improvement over the previous SOTA model. We have deployed the model for multiple customer care domains of an enterprise. Accurate entity prediction through IF-WRANER helps direct customers to automated workflows for the domains, thereby reducing escalations to human agents by almost 15% and leading to millions of dollars in yearly savings for the company.
Authors: Ruihuai Liang, Bo Yang, Pengyu Chen, Xianjin Li, Yifan Xue, Zhiwen Yu, Xuelin Cao, Yan Zhang, M\'erouane Debbah, H. Vincent Poor, Chau Yuen
Abstract: Network optimization is a fundamental challenge in the Internet of Things (IoT) network, often characterized by complex features that make it difficult to solve these problems. Recently, generative diffusion models (GDMs) have emerged as a promising new approach to network optimization, with the potential to directly address these optimization problems. However, the application of GDMs in this field is still in its early stages, and there is a noticeable lack of theoretical research and empirical findings. In this study, we first explore the intrinsic characteristics of generative models. Next, we provide a concise theoretical proof and intuitive demonstration of the advantages of generative models over discriminative models in network optimization. Based on this exploration, we implement GDMs as optimizers aimed at learning high-quality solution distributions for given inputs, sampling from these distributions during inference to approximate or achieve optimal solutions. Specifically, we utilize denoising diffusion probabilistic models (DDPMs) and employ a classifier-free guidance mechanism to manage conditional guidance based on input parameters. We conduct extensive experiments across three challenging network optimization problems. By investigating various model configurations and the principles of GDMs as optimizers, we demonstrate the ability to overcome prediction errors and validate the convergence of generated solutions to optimal solutions.
Authors: Meng Wang, Yuchen Liu, Gangmin Li, Terry R. Payne, Yong Yue, Ka Lok Man
Abstract: One of the important factors of profitability is the volume of transactions. An accurate prediction of the future transaction volume becomes a pivotal factor in shaping corporate operations and decision-making processes. E-commerce has presented manufacturers with convenient sales channels to, with which the sales can increase dramatically. In this study, we introduce a solution that leverages the XGBoost model to tackle the challenge of predict-ing sales for consumer electronics products on the Amazon platform. Initial-ly, our attempts to solely predict sales volume yielded unsatisfactory results. However, by replacing the sales volume data with sales range values, we achieved satisfactory accuracy with our model. Furthermore, our results in-dicate that XGBoost exhibits superior predictive performance compared to traditional models.
Authors: Zixuan He, Ziqian Kong, Zhengyu Chen, Yuling Zhan, Zijun Que, Zhengguo Xu
Abstract: Accurate remaining useful life (RUL) predictions are critical to the safe operation of aero-engines. Currently, the RUL prediction task is mainly a regression paradigm with only mean square error as the loss function and lacks research on feature space structure, the latter of which has shown excellent performance in a large number of studies. This paper develops a multi-granularity supervised contrastive (MGSC) framework from plain intuition that samples with the same RUL label should be aligned in the feature space, and address the problems of too large minibatch size and unbalanced samples in the implementation. The RUL prediction with MGSC is implemented on using the proposed multi-phase training strategy. This paper also demonstrates a simple and scalable basic network structure and validates the proposed MGSC strategy on the CMPASS dataset using a convolutional long short-term memory network as a baseline, which effectively improves the accuracy of RUL prediction.
Authors: Rui Yang, Jie Wang, Guoping Wu, Bin Li
Abstract: Real-world offline datasets are often subject to data corruptions (such as noise or adversarial attacks) due to sensor failures or malicious attacks. Despite advances in robust offline reinforcement learning (RL), existing methods struggle to learn robust agents under high uncertainty caused by the diverse corrupted data (i.e., corrupted states, actions, rewards, and dynamics), leading to performance degradation in clean environments. To tackle this problem, we propose a novel robust variational Bayesian inference for offline RL (TRACER). It introduces Bayesian inference for the first time to capture the uncertainty via offline data for robustness against all types of data corruptions. Specifically, TRACER first models all corruptions as the uncertainty in the action-value function. Then, to capture such uncertainty, it uses all offline data as the observations to approximate the posterior distribution of the action-value function under a Bayesian inference framework. An appealing feature of TRACER is that it can distinguish corrupted data from clean data using an entropy-based uncertainty measure, since corrupted data often induces higher uncertainty and entropy. Based on the aforementioned measure, TRACER can regulate the loss associated with corrupted data to reduce its influence, thereby enhancing robustness and performance in clean environments. Experiments demonstrate that TRACER significantly outperforms several state-of-the-art approaches across both individual and simultaneous data corruptions.
Authors: Andrew Bond, Zafer Dogan
Abstract: Subspace learning is a critical endeavor in contemporary machine learning, particularly given the vast dimensions of modern datasets. In this study, we delve into the training dynamics of a single-layer GAN model from the perspective of subspace learning, framing these GANs as a novel approach to this fundamental task. Through a rigorous scaling limit analysis, we offer insights into the behavior of this model. Extending beyond prior research that primarily focused on sequential feature learning, we investigate the non-sequential scenario, emphasizing the pivotal role of inter-feature interactions in expediting training and enhancing performance, particularly with an uninformed initialization strategy. Our investigation encompasses both synthetic and real-world datasets, such as MNIST and Olivetti Faces, demonstrating the robustness and applicability of our findings to practical scenarios. By bridging our analysis to the realm of subspace learning, we systematically compare the efficacy of GAN-based methods against conventional approaches, both theoretically and empirically. Notably, our results unveil that while all methodologies successfully capture the underlying subspace, GANs exhibit a remarkable capability to acquire a more informative basis, owing to their intrinsic ability to generate new data samples. This elucidates the unique advantage of GAN-based approaches in subspace learning tasks.
Authors: Elaine Cec\'ilia Gatto, Felipe Nakano Kenji, Jesse Read, Mauri Ferrandin, Ricardo Cerri, Celine Vens
Abstract: Multi-label classification is a type of supervised machine learning that can simultaneously assign multiple labels to an instance. To solve this task, some methods divide the original problem into several sub-problems (local approach), others learn all labels at once (global approach), and others combine several classifiers (ensemble approach). Regardless of the approach used, exploring and learning label correlations is important to improve the classifier predictions. Ensemble of Classifier Chains (ECC) is a well-known multi-label method that considers label correlations and can achieve good overall performance on several multi-label datasets and evaluation measures. However, one of the challenges when working with ECC is the high dimensionality of the label space, which can impose limitations for fully-cascaded chains as the complexity increases regarding feature space expansion. To improve classifier chains, we propose a method to chain disjoint correlated label clusters obtained by applying a partition method in the label space. During the training phase, the ground truth labels of each cluster are used as new features for all of the following clusters. During the test phase, the predicted labels of clusters are used as new features for all the following clusters. Our proposal, called Label Cluster Chains for Multi-Label Classification (LCC-ML), uses multi-label Random Forests as base classifiers in each cluster, combining their predictions to obtain a final multi-label classification. Our proposal obtained better results compared to the original ECC. This shows that learning and chaining disjoint correlated label clusters can better explore and learn label correlations.
Authors: Tarkan Temiz\"oz, Christina Imdahl, Remco Dijkman, Douniel Lamghari-Idrissi, Willem van Jaarsveld
Abstract: Deploying deep reinforcement learning (DRL) in real-world inventory management presents challenges, including dynamic environments and uncertain problem parameters, e.g. demand and lead time distributions. These challenges highlight a research gap, suggesting a need for a unifying framework to model and solve sequential decision-making under parameter uncertainty. We address this by exploring an underexplored area of DRL for inventory management: training generally capable agents (GCAs) under zero-shot generalization (ZSG). Here, GCAs are advanced DRL policies designed to handle a broad range of sampled problem instances with diverse inventory challenges. ZSG refers to the ability to successfully apply learned policies to unseen instances with unknown parameters without retraining. We propose a unifying Super-Markov Decision Process formulation and the Train, then Estimate and Decide (TED) framework to train and deploy a GCA tailored to inventory management applications. The TED framework consists of three phases: training a GCA on varied problem instances, continuously estimating problem parameters during deployment, and making decisions based on these estimates. Applied to periodic review inventory problems with lost sales, cyclic demand patterns, and stochastic lead times, our trained agent, the Generally Capable Lost Sales Network (GC-LSN) consistently outperforms well-known traditional policies when problem parameters are known. Moreover, under conditions where demand and/or lead time distributions are initially unknown and must be estimated, we benchmark against online learning methods that provide worst-case performance guarantees. Our GC-LSN policy, paired with the Kaplan-Meier estimator, is demonstrated to complement these methods by providing superior empirical performance.
Authors: Anum Paracha, Junaid Arshad, Mohamed Ben Farah, Khalid Ismail
Abstract: Poisoning attacks are a primary threat to machine learning models, aiming to compromise their performance and reliability by manipulating training datasets. This paper introduces a novel attack - Outlier-Oriented Poisoning (OOP) attack, which manipulates labels of most distanced samples from the decision boundaries. The paper also investigates the adverse impact of such attacks on different machine learning algorithms within a multiclass classification scenario, analyzing their variance and correlation between different poisoning levels and performance degradation. To ascertain the severity of the OOP attack for different degrees (5% - 25%) of poisoning, we analyzed variance, accuracy, precision, recall, f1-score, and false positive rate for chosen ML models.Benchmarking our OOP attack, we have analyzed key characteristics of multiclass machine learning algorithms and their sensitivity to poisoning attacks. Our experimentation used three publicly available datasets: IRIS, MNIST, and ISIC. Our analysis shows that KNN and GNB are the most affected algorithms with a decrease in accuracy of 22.81% and 56.07% while increasing false positive rate to 17.14% and 40.45% for IRIS dataset with 15% poisoning. Further, Decision Trees and Random Forest are the most resilient algorithms with the least accuracy disruption of 12.28% and 17.52% with 15% poisoning of the IRIS dataset. We have also analyzed the correlation between number of dataset classes and the performance degradation of models. Our analysis highlighted that number of classes are inversely proportional to the performance degradation, specifically the decrease in accuracy of the models, which is normalized with increasing number of classes. Further, our analysis identified that imbalanced dataset distribution can aggravate the impact of poisoning for machine learning models
Authors: Carlotta Langer, Yasmin Kim Georgie, Ilja Porohovoj, Verena Vanessa Hafner, Nihat Ay
Abstract: Human perception is inherently multimodal. We integrate, for instance, visual, proprioceptive and tactile information into one experience. Hence, multimodal learning is of importance for building robotic systems that aim at robustly interacting with the real world. One potential model that has been proposed for multimodal integration is the multimodal variational autoencoder. A variational autoencoder (VAE) consists of two networks, an encoder that maps the data to a stochastic latent space and a decoder that reconstruct this data from an element of this latent space. The multimodal VAE integrates inputs from different modalities at two points in time in the latent space and can thereby be used as a controller for a robotic agent. Here we use this architecture and introduce information-theoretic measures in order to analyze how important the integration of the different modalities are for the reconstruction of the input data. Therefore we calculate two different types of measures, the first type is called single modality error and assesses how important the information from a single modality is for the reconstruction of this modality or all modalities. Secondly, the measures named loss of precision calculate the impact that missing information from only one modality has on the reconstruction of this modality or the whole vector. The VAE is trained via the evidence lower bound, which can be written as a sum of two different terms, namely the reconstruction and the latent loss. The impact of the latent loss can be weighted via an additional variable, which has been introduced to combat posterior collapse. Here we train networks with four different weighting schedules and analyze them with respect to their capabilities for multimodal integration.
Authors: Minhyeon Oh, Seungjoon Lee, Jungseul Ok
Abstract: Large language models (LLMs) have shown remarkable versatility across tasks, but aligning them with individual human preferences remains challenging due to the complexity and diversity of these preferences. Existing methods often overlook the fact that preferences are multi-objective, diverse, and hard to articulate, making full alignment difficult. In response, we propose an active preference learning framework that uses binary feedback to estimate user preferences across multiple objectives. Our approach leverages Bayesian inference to update preferences efficiently and reduces user feedback through an acquisition function that optimally selects queries. Additionally, we introduce a parameter to handle feedback noise and improve robustness. We validate our approach through theoretical analysis and experiments on language generation tasks, demonstrating its feedback efficiency and effectiveness in personalizing model responses.
Authors: Hojung Jung, Youngrok Park, Laura Schmid, Jaehyeong Jo, Dongkyu Lee, Bongsang Kim, Se-Young Yun, Jinwoo Shin
Abstract: Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.
Authors: Taejong Joo, Diego Klabjan
Abstract: Self-training often falls short under distribution shifts due to an increased discrepancy between prediction confidence and actual accuracy. This typically necessitates computationally demanding methods such as neighborhood or ensemble-based label corrections. Drawing inspiration from insights on early learning regularization, we develop a principled method to improve self-training under distribution shifts based on temporal consistency. Specifically, we build an uncertainty-aware temporal ensemble with a simple relative thresholding. Then, this ensemble smooths noisy pseudo labels to promote selective temporal consistency. We show that our temporal ensemble is asymptotically correct and our label smoothing technique can reduce the optimality gap of self-training. Our extensive experiments validate that our approach consistently improves self-training performances by 8% to 16% across diverse distribution shift scenarios without a computational overhead. Besides, our method exhibits attractive properties, such as improved calibration performance and robustness to different hyperparameter choices.
Authors: Cristian Meo, Louis Mahon, Anirudh Goyal, Justin Dauwels
Abstract: While disentangled representations have shown promise in generative modeling and representation learning, their downstream usefulness remains debated. Recent studies re-defined disentanglement through a formal connection to symmetries, emphasizing the ability to reduce latent domains and consequently enhance generative capabilities. However, from an information theory viewpoint, assigning a complex attribute to a specific latent variable may be infeasible, limiting the applicability of disentangled representations to simple datasets. In this work, we introduce $\alpha$-TCVAE, a variational autoencoder optimized using a novel total correlation (TC) lower bound that maximizes disentanglement and latent variables informativeness. The proposed TC bound is grounded in information theory constructs, generalizes the $\beta$-VAE lower bound, and can be reduced to a convex combination of the known variational information bottleneck (VIB) and conditional entropy bottleneck (CEB) terms. Moreover, we present quantitative analyses that support the idea that disentangled representations lead to better generative capabilities and diversity. Additionally, we perform downstream task experiments from both representation and RL domains to assess our questions from a broader ML perspective. Our results demonstrate that $\alpha$-TCVAE consistently learns more disentangled representations than baselines and generates more diverse observations without sacrificing visual fidelity. Notably, $\alpha$-TCVAE exhibits marked improvements on MPI3D-Real, the most realistic disentangled dataset in our study, confirming its ability to represent complex datasets when maximizing the informativeness of individual variables. Finally, testing the proposed model off-the-shelf on a state-of-the-art model-based RL agent, Director, significantly shows $\alpha$-TCVAE downstream usefulness on the loconav Ant Maze task.
Authors: Tian Xu, Zhilong Zhang, Ruishuo Chen, Yihao Sun, Yang Yu
Abstract: As a prominent category of imitation learning methods, adversarial imitation learning (AIL) has garnered significant practical success powered by neural network approximation. However, existing theoretical studies on AIL are primarily limited to simplified scenarios such as tabular and linear function approximation and involve complex algorithmic designs that hinder practical implementation, highlighting a gap between theory and practice. In this paper, we explore the theoretical underpinnings of online AIL with general function approximation. We introduce a new method called optimization-based AIL (OPT-AIL), which centers on performing online optimization for reward functions and optimism-regularized Bellman error minimization for Q-value functions. Theoretically, we prove that OPT-AIL achieves polynomial expert sample complexity and interaction complexity for learning near-expert policies. To our best knowledge, OPT-AIL is the first provably efficient AIL method with general function approximation. Practically, OPT-AIL only requires the approximate optimization of two objectives, thereby facilitating practical implementation. Empirical studies demonstrate that OPT-AIL outperforms previous state-of-the-art deep AIL methods in several challenging tasks.
Authors: Yanshuo Chen, Zhengmian Hu, Wei Chen, Heng Huang
Abstract: Predicting single-cell perturbation responses requires mapping between two unpaired single-cell data distributions. Optimal transport (OT) theory provides a principled framework for constructing such mappings by minimizing transport cost. Recently, Wasserstein-2 ($W_2$) neural optimal transport solvers (\textit{e.g.}, CellOT) have been employed for this prediction task. However, $W_2$ OT relies on the general Kantorovich dual formulation, which involves optimizing over two conjugate functions, leading to a complex min-max optimization problem that converges slowly. To address these challenges, we propose a novel solver based on the Wasserstein-1 ($W_1$) dual formulation. Unlike $W_2$, the $W_1$ dual simplifies the optimization to a maximization problem over a single 1-Lipschitz function, thus eliminating the need for time-consuming min-max optimization. While solving the $W_1$ dual only reveals the transport direction and does not directly provide a unique optimal transport map, we incorporate an additional step using adversarial training to determine an appropriate transport step size, effectively recovering the transport map. Our experiments demonstrate that the proposed $W_1$ neural optimal transport solver can mimic the $W_2$ OT solvers in finding a unique and ``monotonic" map on 2D datasets. Moreover, the $W_1$ OT solver achieves performance on par with or surpasses $W_2$ OT solvers on real single-cell perturbation datasets. Furthermore, we show that $W_1$ OT solver achieves $25 \sim 45\times$ speedup, scales better on high dimensional transportation task, and can be directly applied on single-cell RNA-seq dataset with highly variable genes. Our implementation and experiments are open-sourced at \url{https://github.com/poseidonchan/w1ot}.
Authors: Yousef El-Laham, Zhongchang Sun, Haibei Zhu, Tucker Balch, Svitlana Vyetrenko
Abstract: In this work, we explore modeling change points in time-series data using neural stochastic differential equations (neural SDEs). We propose a novel model formulation and training procedure based on the variational autoencoder (VAE) framework for modeling time-series as a neural SDE. Unlike existing algorithms training neural SDEs as VAEs, our proposed algorithm only necessitates a Gaussian prior of the initial state of the latent stochastic process, rather than a Wiener process prior on the entire latent stochastic process. We develop two methodologies for modeling and estimating change points in time-series data with distribution shifts. Our iterative algorithm alternates between updating neural SDE parameters and updating the change points based on either a maximum likelihood-based approach or a change point detection algorithm using the sequential likelihood ratio test. We provide a theoretical analysis of this proposed change point detection scheme. Finally, we present an empirical evaluation that demonstrates the expressive power of our proposed model, showing that it can effectively model both classical parametric SDEs and some real datasets with distribution shifts.
Authors: Ying-Chun Lin, Jennifer Neville, Cassiano Becker, Purvanshi Metha, Nabiha Asghar, Vipul Agarwal
Abstract: Understanding node representations in graph-based models is crucial for uncovering biases ,diagnosing errors, and building trust in model decisions. However, previous work on explainable AI for node representations has primarily emphasized explanations (reasons for model predictions) rather than interpretations (mapping representations to understandable concepts). Furthermore, the limited research that focuses on interpretation lacks validation, and thus the reliability of such methods is unclear. We address this gap by proposing a novel interpretation method-Node Coherence Rate for Representation Interpretation (NCI)-which quantifies how well different node relations are captured in node representations. We also propose a novel method (IME) to evaluate the accuracy of different interpretation methods. Our experimental results demonstrate that NCI reduces the error of the previous best approach by an average of 39%. We then apply NCI to derive insights about the node representations produced by several graph-based methods and assess their quality in unsupervised settings.
Authors: Hongjun An, Yiliang Song, Xuelong Li
Abstract: We discovered the underlying physics in Next-token Prediction (NTP). We identified the law of information conservation within NTP and proposed the First Law of Information Capacity (IC-1), demonstrating that the essence of intelligence emergence in auto-regressive models is fundamentally a process of information transfer. We also introduced Landauer's Principle into NTP, formulating the Second Law of Information Capacity (IC-2), which establishes the relationship between auto-regressive model training and energy consumption. Additionally, we presented several corollaries, which hold practical significance for production practices. Finally, we validated the compatibility and complementarity of our findings with existing theories.
Authors: Jingming Guo, Yan Liu, Yu Meng, Zhiwei Tao, Banglan Liu, Gang Chen, Xiang Li
Abstract: The Mixture of Experts (MoE) is an advanced model architecture in the industry that combines multiple specialized expert models from various domains into a single supermodel. This approach enables the model to scale without significantly increasing the computational costs of training and inference, while maximizing model performance. However, current distributed training frameworks do not consider the ultimate optimization of communication, especially for large base models. This paper proposes a network-traffic-aware parallel optimization method that selects the optimal parallel strategy based on the communication volume, and the training cluster's inter-node and intra-node network topologies. Compared to the DeepSpeed, MoNTA achieves an 8x increase in AllToAll communication performance under 8-card tensor parallelism. Compared to the baseline, training a 2x70B model using 16 A800 cards, with an 8K sequence, results in a 13% overall latency performance improvement. Project Page: https://github.com/EnflameTechnology/DeepSpeed.
Authors: Charlie B. Tan, Edan Toledo, Benjamin Ellis, Jakob N. Foerster, Ferenc Husz\'ar
Abstract: Proximal policy optimization (PPO) is a widely-used algorithm for on-policy reinforcement learning. This work offers an alternative perspective of PPO, in which it is decomposed into the inner-loop estimation of update vectors, and the outer-loop application of updates using gradient ascent with unity learning rate. Using this insight we propose outer proximal policy optimization (outer-PPO); a framework wherein these update vectors are applied using an arbitrary gradient-based optimizer. The decoupling of update estimation and update application enabled by outer-PPO highlights several implicit design choices in PPO that we challenge through empirical investigation. In particular we consider non-unity learning rates and momentum applied to the outer loop, and a momentum-bias applied to the inner estimation loop. Methods are evaluated against an aggressively tuned PPO baseline on Brax, Jumanji and MinAtar environments; non-unity learning rates and momentum both achieve statistically significant improvement on Brax and Jumanji, given the same hyperparameter tuning budget.
Authors: Caroline M. Gevaert, Alexandra Aguiar Pedro, Ou Ku, Hao Cheng, Pranav Chandramouli, Farzaneh Dadrass Javan, Francesco Nattino, Sonja Georgievska
Abstract: Deep Learning methods are notorious for relying on extensive labeled datasets to train and assess their performance. This can cause difficulties in practical situations where models should be trained for new applications for which very little data is available. While few-shot learning algorithms can address the first problem, they still lack sufficient explanations for the results. This research presents a workflow that tackles both challenges by proposing an explainable few-shot learning workflow for detecting invasive and exotic tree species in the Atlantic Forest of Brazil using Unmanned Aerial Vehicle (UAV) images. By integrating a Siamese network with explainable AI (XAI), the workflow enables the classification of tree species with minimal labeled data while providing visual, case-based explanations for the predictions. Results demonstrate the effectiveness of the proposed workflow in identifying new tree species, even in data-scarce conditions. With a lightweight backbone, e.g., MobileNet, it achieves a F1-score of 0.86 in 3-shot learning, outperforming a shallow CNN. A set of explanation metrics, i.e., correctness, continuity, and contrastivity, accompanied by visual cases, provide further insights about the prediction results. This approach opens new avenues for using AI and UAVs in forest management and biodiversity conservation, particularly concerning rare or under-studied species.
Authors: Fuying Wang, Feng Wu, Yihan Tang, Lequan Yu
Abstract: Integrating multimodal Electronic Health Records (EHR) data, such as numerical time series and free-text clinical reports, has great potential in predicting clinical outcomes. However, prior work has primarily focused on capturing temporal interactions within individual samples and fusing multimodal information, overlooking critical temporal patterns across patients. These patterns, such as trends in vital signs like abnormal heart rate or blood pressure, can indicate deteriorating health or an impending critical event. Similarly, clinical notes often contain textual descriptions that reflect these patterns. Identifying corresponding temporal patterns across different modalities is crucial for improving the accuracy of clinical outcome predictions, yet it remains a challenging task. To address this gap, we introduce a Cross-Modal Temporal Pattern Discovery (CTPD) framework, designed to efficiently extract meaningful cross-modal temporal patterns from multimodal EHR data. Our approach introduces shared initial temporal pattern representations which are refined using slot attention to generate temporal semantic embeddings. To ensure rich cross-modal temporal semantics in the learned patterns, we introduce a contrastive-based TPNCE loss for cross-modal alignment, along with two reconstruction losses to retain core information of each modality. Evaluations on two clinically critical tasks, 48-hour in-hospital mortality and 24-hour phenotype classification, using the MIMIC-III database demonstrate the superiority of our method over existing approaches.
Authors: Doron Haviv, Aram-Alexandre Pooladian, Dana Pe'er, Brandon Amos
Abstract: Generative modeling typically concerns the transport of a single source distribution to a single target distribution by learning (i.e., regressing onto) simple probability flows. However, in modern data-driven fields such as computer graphics and single-cell genomics, samples (say, point-clouds) from datasets can themselves be viewed as distributions (as, say, discrete measures). In these settings, the standard generative modeling paradigm of flow matching would ignore the relevant geometry of the samples. To remedy this, we propose \emph{Wasserstein flow matching} (WFM), which appropriately lifts flow matching onto families of distributions by appealing to the Riemannian nature of the Wasserstein geometry. Our algorithm leverages theoretical and computational advances in (entropic) optimal transport, as well as the attention mechanism in our neural network architecture. We present two novel algorithmic contributions. First, we demonstrate how to perform generative modeling over Gaussian distributions, where we generate representations of granular cell states from single-cell genomics data. Secondly, we show that WFM can learn flows between high-dimensional and variable sized point-clouds and synthesize cellular microenvironments from spatial transcriptomics datasets. Code is available at [WassersteinFlowMatching](https://github.com/DoronHav/WassersteinFlowMatching).
Authors: Thanh Nguyen-Tang, Raman Arora
Abstract: We study learning in a dynamically evolving environment modeled as a Markov game between a learner and a strategic opponent that can adapt to the learner's strategies. While most existing works in Markov games focus on external regret as the learning objective, external regret becomes inadequate when the adversaries are adaptive. In this work, we focus on \emph{policy regret} -- a counterfactual notion that aims to compete with the return that would have been attained if the learner had followed the best fixed sequence of policy, in hindsight. We show that if the opponent has unbounded memory or if it is non-stationary, then sample-efficient learning is not possible. For memory-bounded and stationary, we show that learning is still statistically hard if the set of feasible strategies for the learner is exponentially large. To guarantee learnability, we introduce a new notion of \emph{consistent} adaptive adversaries, wherein, the adversary responds similarly to similar strategies of the learner. We provide algorithms that achieve $\sqrt{T}$ policy regret against memory-bounded, stationary, and consistent adversaries.
Authors: Saurav R. Pandey, Aaqib Saeed, Harlin Lee
Abstract: Pediatric sleep is an important but often overlooked area in health informatics. We present PedSleepMAE, a generative model that fully leverages multimodal pediatric sleep signals including multichannel EEGs, respiratory signals, EOGs and EMG. This masked autoencoder-based model performs comparably to supervised learning models in sleep scoring and in the detection of apnea, hypopnea, EEG arousal and oxygen desaturation. Its embeddings are also shown to capture subtle differences in sleep signals coming from a rare genetic disorder. Furthermore, PedSleepMAE generates realistic signals that can be used for sleep segment retrieval, outlier detection, and missing channel imputation. This is the first general-purpose generative model trained on multiple types of pediatric sleep signals.
Authors: Yichen Ouyang, Lu Wang, Fangkai Yang, Pu Zhao, Chenghua Huang, Jianfeng Liu, Bochen Pang, Yaming Yang, Yuefeng Zhan, Hao Sun, Qingwei Lin, Saravan Rajmohan, Weiwei Deng, Dongmei Zhang, Feng Sun, Qi Zhang
Abstract: Query generation is a critical task for web search engines (e.g. Google, Bing) and recommendation systems. Recently, state-of-the-art query generation methods leverage Large Language Models (LLMs) for their strong capabilities in context understanding and text generation. However, they still face challenges in generating high-quality queries in terms of inferring user intent based on their web search interaction history. In this paper, we propose Token-level Proximal Policy Optimization (TPPO), a noval approach designed to empower LLMs perform better in query generation through fine-tuning. TPPO is based on the Reinforcement Learning from AI Feedback (RLAIF) paradigm, consisting of a token-level reward model and a token-level proximal policy optimization module to address the sparse reward challenge in traditional RLAIF frameworks. To evaluate the effectiveness and robustness of TPPO, we conducted experiments on both open-source dataset and an industrial dataset that was collected from a globally-used search engine. The experimental results demonstrate that TPPO significantly improves the performance of query generation for LLMs and outperforms its existing competitors.
Authors: Laura Wenderoth
Abstract: This paper investigates the MM dynamics approach proposed by Han et al. (2022) for multi-modal fusion in biomedical classification tasks. The MM dynamics algorithm integrates feature-level and modality-level informativeness to dynamically fuse modalities for improved classification performance. However, our analysis reveals several limitations and challenges in replicating and extending the results of MM dynamics. We found that feature informativeness improves performance and explainability, while modality informativeness does not provide significant advantages and can lead to performance degradation. Based on these results, we have extended feature informativeness to image data, resulting in the development of Image MM dynamics. Although this approach showed promising qualitative results, it did not outperform baseline methods quantitatively.
Authors: Aashiq Muhamed, Mona Diab, Virginia Smith
Abstract: Understanding and mitigating the potential risks associated with foundation models (FMs) hinges on developing effective interpretability methods. Sparse Autoencoders (SAEs) have emerged as a promising tool for disentangling FM representations, but they struggle to capture rare, yet crucial concepts in the data. We introduce Specialized Sparse Autoencoders (SSAEs), designed to illuminate these elusive dark matter features by focusing on specific subdomains. We present a practical recipe for training SSAEs, demonstrating the efficacy of dense retrieval for data selection and the benefits of Tilted Empirical Risk Minimization as a training objective to improve concept recall. Our evaluation of SSAEs on standard metrics, such as downstream perplexity and $L_0$ sparsity, show that they effectively capture subdomain tail concepts, exceeding the capabilities of general-purpose SAEs. We showcase the practical utility of SSAEs in a case study on the Bias in Bios dataset, where SSAEs achieve a 12.5\% increase in worst-group classification accuracy when applied to remove spurious gender information. SSAEs provide a powerful new lens for peering into the inner workings of FMs in subdomains.
Authors: Tayyebeh Jahani-Nezhad, Parsa Moradi, Mohammad Ali Maddah-Ali, Giuseppe Caire
Abstract: Evaluating datasets in data marketplaces, where the buyer aim to purchase valuable data, is a critical challenge. In this paper, we introduce an innovative task-agnostic data valuation method called PriArTa which is an approach for computing the distance between the distribution of the buyer's existing dataset and the seller's dataset, allowing the buyer to determine how effectively the new data can enhance its dataset. PriArTa is communication-efficient, enabling the buyer to evaluate datasets without needing access to the entire dataset from each seller. Instead, the buyer requests that sellers perform specific preprocessing on their data and then send back the results. Using this information and a scoring metric, the buyer can evaluate the dataset. The preprocessing is designed to allow the buyer to compute the score while preserving the privacy of each seller's dataset, mitigating the risk of information leakage before the purchase. A key feature of PriArTa is its robustness to common data transformations, ensuring consistent value assessment and reducing the risk of purchasing redundant data. The effectiveness of PriArTa is demonstrated through experiments on real-world image datasets, showing its ability to perform privacy-preserving, augmentation-robust data valuation in data marketplaces.
Authors: Xiaoya Tang, Jake Berquist, Benjamin A. Steinberg, Tolga Tasdizen
Abstract: Transformers, originally prominent in NLP and computer vision, are now being adapted for ECG signal analysis. This paper introduces a novel hierarchical transformer architecture that segments the model into multiple stages by assessing the spatial size of the embeddings, thus eliminating the need for additional downsampling strategies or complex attention designs. A classification token aggregates information across feature scales, facilitating interactions between different stages of the transformer. By utilizing depth-wise convolutions in a six-layer convolutional encoder, our approach preserves the relationships between different ECG leads. Moreover, an attention gate mechanism learns associations among the leads prior to classification. This model adapts flexibly to various embedding networks and input sizes while enhancing the interpretability of transformers in ECG signal analysis.
Authors: Etrit Haxholli, Yeti Z. G\"urb\"uz, O\u{g}ul Can, Eli Waxman
Abstract: Outperforming autoregressive models on categorical data distributions, such as textual data, remains challenging for continuous diffusion and flow models. Discrete flow matching, a recent framework for modeling categorical data, has shown competitive performance with autoregressive models. Despite its similarities with continuous flow matching, the rectification strategy applied in the continuous version does not directly extend to the discrete one due to the inherent stochasticity of discrete paths. This limitation necessitates exploring alternative methods to minimize state transitions during generation. To address this, we propose a dynamic-optimal-transport-like minimization objective for discrete flows with convex interpolants and derive its equivalent Kantorovich formulation. The latter defines transport cost solely in terms of inter-state similarity and is optimized using a minibatch strategy. Another limitation we address in the discrete flow framework is model evaluation. Unlike continuous flows, wherein the instantaneous change of variables enables density estimation, discrete models lack a similar mechanism due to the inherent non-determinism and discontinuity of their paths. To alleviate this issue, we propose an upper bound on the perplexity of discrete flow models, enabling performance evaluation and comparison with other methods.
Authors: Yuval Dagan, Michael I. Jordan, Xuelin Yang, Lydia Zakynthinou, Nikita Zhivotovskiy
Abstract: We present differentially private algorithms for high-dimensional mean estimation. Previous private estimators on distributions over $\mathbb{R}^d$ suffer from a curse of dimensionality, as they require $\Omega(d^{1/2})$ samples to achieve non-trivial error, even in cases where $O(1)$ samples suffice without privacy. This rate is unavoidable when the distribution is isotropic, namely, when the covariance is a multiple of the identity matrix, or when accuracy is measured with respect to the affine-invariant Mahalanobis distance. Yet, real-world data is often highly anisotropic, with signals concentrated on a small number of principal components. We develop estimators that are appropriate for such signals$\unicode{x2013}$our estimators are $(\varepsilon,\delta)$-differentially private and have sample complexity that is dimension-independent for anisotropic subgaussian distributions. Given $n$ samples from a distribution with known covariance-proxy $\Sigma$ and unknown mean $\mu$, we present an estimator $\hat{\mu}$ that achieves error $\|\hat{\mu}-\mu\|_2\leq \alpha$, as long as $n\gtrsim\mathrm{tr}(\Sigma)/\alpha^2+ \mathrm{tr}(\Sigma^{1/2})/(\alpha\varepsilon)$. In particular, when $\pmb{\sigma}^2=(\sigma_1^2, \ldots, \sigma_d^2)$ are the singular values of $\Sigma$, we have $\mathrm{tr}(\Sigma)=\|\pmb{\sigma}\|_2^2$ and $\mathrm{tr}(\Sigma^{1/2})=\|\pmb{\sigma}\|_1$, and hence our bound avoids dimension-dependence when the signal is concentrated in a few principal components. We show that this is the optimal sample complexity for this task up to logarithmic factors. Moreover, for the case of unknown covariance, we present an algorithm whose sample complexity has improved dependence on the dimension, from $d^{1/2}$ to $d^{1/4}$.
Authors: Seong-Hyun Hong, Hyun-Sung Kim, Zian Jang, Byung-Jun Lee
Abstract: Recent advancements in learning-based combinatorial optimization (CO) methods have shown promising results in solving NP-hard problems without the need for expert-crafted heuristics. However, high performance of these approaches often rely on problem-specific human-expertise-based search after generating candidate solutions, limiting their applicability to commonly solved CO problems such as Travelling Salesman Problem (TSP). In this paper, we present IC/DC, a CO framework that operates without any supervision. IC/DC is specialized in addressing problems involving two distinct sets of items, and it does not need problem-specific search processes to generate valid solutions. IC/DC employs a novel architecture capable of capturing the intricate relationships between items, and thereby enabling effective optimization in challenging CO scenarios. We train our model in a self-supervised way to minimize the cost of the solution while adhering to the problem-specific constraints. IC/DC not only achieves state-of-the-art performance compared to previous learning methods, but also surpasses well-known solvers and heuristic approaches on Asymmetric Traveling Salesman Problem (ATSP).
Authors: Rafa{\l} Powalski, Bazyli Klockiewicz, Maciej Ja\'skowski, Bartosz Topolski, Pawe{\l} D\k{a}browski-Tuma\'nski, Maciej Wi\'sniewski, {\L}ukasz Kuci\'nski, Piotr Mi{\l}o\'s, Dariusz Plewczynski
Abstract: Accelerating molecular docking -- the process of predicting how molecules bind to protein targets -- could boost small-molecule drug discovery and revolutionize medicine. Unfortunately, current molecular docking tools are too slow to screen potential drugs against all relevant proteins, which often results in missed drug candidates or unexpected side effects occurring in clinical trials. To address this gap, we introduce RapidDock, an efficient transformer-based model for blind molecular docking. RapidDock achieves at least a $100 \times$ speed advantage over existing methods without compromising accuracy. On the Posebusters and DockGen benchmarks, our method achieves $52.1\%$ and $44.0\%$ success rates ($\text{RMSD}<2$\r{A}), respectively. The average inference time is $0.04$ seconds on a single GPU, highlighting RapidDock's potential for large-scale docking studies. We examine the key features of RapidDock that enable leveraging the transformer architecture for molecular docking, including the use of relative distance embeddings of $3$D structures in attention matrices, pre-training on protein folding, and a custom loss function invariant to molecular symmetries.
Authors: Edward Finkelstein
Abstract: This paper presents a novel method for solving the 2D advection-diffusion equation using fixed-depth symbolic regression and symbolic differentiation without expression trees. The method is applied to two cases with distinct initial and boundary conditions, demonstrating its accuracy and ability to find approximate solutions efficiently. This framework offers a promising, scalable solution for finding approximate solutions to differential equations, with the potential for future improvements in computational performance and applicability to more complex systems involving vector-valued objectives.
Authors: Zhilun Zhou, Jingyang Fan, Yu Liu, Fengli Xu, Depeng Jin, Yong Li
Abstract: The fast development of location-based social networks (LBSNs) has led to significant changes in society, resulting in popular studies of using LBSN data for socioeconomic prediction, e.g., regional population and commercial activity estimation. Existing studies design various graphs to model heterogeneous LBSN data, and further apply graph representation learning methods for socioeconomic prediction. However, these approaches heavily rely on heuristic ideas and expertise to extract task-relevant knowledge from diverse data, which may not be optimal for specific tasks. Additionally, they tend to overlook the inherent relationships between different indicators, limiting the prediction accuracy. Motivated by the remarkable abilities of large language models (LLMs) in commonsense reasoning, embedding, and multi-agent collaboration, in this work, we synergize LLM agents and knowledge graph for socioeconomic prediction. We first construct a location-based knowledge graph (LBKG) to integrate multi-sourced LBSN data. Then we leverage the reasoning power of LLM agent to identify relevant meta-paths in the LBKG for each type of socioeconomic prediction task, and design a semantic-guided attention module for knowledge fusion with meta-paths. Moreover, we introduce a cross-task communication mechanism to further enhance performance by enabling knowledge sharing across tasks at both LLM agent and KG levels. On the one hand, the LLM agents for different tasks collaborate to generate more diverse and comprehensive meta-paths. On the other hand, the embeddings from different tasks are adaptively merged for better socioeconomic prediction. Experiments on two datasets demonstrate the effectiveness of the synergistic design between LLM and KG, providing insights for information sharing across socioeconomic prediction tasks.
Authors: Donghoon Kim, Gusang Lee, Kyuhong Shim, Byonghyo Shim
Abstract: Recently, we have observed that Large Multi-modal Models (LMMs) are revolutionizing the way machines interact with the world, unlocking new possibilities across various multi-modal applications. To adapt LMMs for downstream tasks, parameter-efficient fine-tuning (PEFT) which only trains additional prefix tokens or modules, has gained popularity. Nevertheless, there has been little analysis of how PEFT works in LMMs. In this paper, we delve into the strengths and weaknesses of each tuning strategy, shifting the focus from the efficiency typically associated with these approaches. We first discover that model parameter tuning methods such as LoRA and Adapters distort the feature representation space learned during pre-training and limit the full utilization of pre-trained knowledge. We also demonstrate that prefix-tuning excels at preserving the representation space, despite its lower performance on downstream tasks. These findings suggest a simple two-step PEFT strategy called Prefix-Tuned PEFT (PT-PEFT), which successively performs prefix-tuning and then PEFT (i.e., Adapter, LoRA), combines the benefits of both. Experimental results show that PT-PEFT not only improves performance in image captioning and visual question answering compared to vanilla PEFT methods but also helps preserve the representation space of the four pre-trained models.
Authors: Yulong Wang, Chang Zuo, Yin Xuan, Hong Li, Ni Wei
Abstract: Fine-tuning large language models (LLMs) has become essential for adapting pretrained models to specific downstream tasks. In this paper, we propose Linear Chain Transformation (LinChain), a novel approach that introduces a sequence of linear transformations during fine-tuning to enrich optimization dynamics. By incorporating multiple linear transformations into the parameter update process, LinChain expands the effective rank of updates and enhances the model's ability to learn complex task-specific representations. We demonstrate that this method significantly improves the performance of LLM fine-tuning over state-of-the-art methods by providing more flexible optimization paths during training, while maintaining the inference efficiency of the resulting model. Our experiments on various benchmark tasks show that LinChain leads to better generalization, fewer learnable parameters, and improved task adaptation, making it a compelling strategy for LLM fine-tuning.
Authors: Qi Wang, Pu Ren, Hao Zhou, Xin-Yang Liu, Zhiwen Deng, Yi Zhang, Ruizhi Chengze, Hongsheng Liu, Zidong Wang, Jian-Xun Wang, Ji-Rong_Wen, Hao Sun, Yang Liu
Abstract: When solving partial differential equations (PDEs), classical numerical methods often require fine mesh grids and small time stepping to meet stability, consistency, and convergence conditions, leading to high computational cost. Recently, machine learning has been increasingly utilized to solve PDE problems, but they often encounter challenges related to interpretability, generalizability, and strong dependency on rich labeled data. Hence, we introduce a new PDE-Preserved Coarse Correction Network (P$^2$C$^2$Net) to efficiently solve spatiotemporal PDE problems on coarse mesh grids in small data regimes. The model consists of two synergistic modules: (1) a trainable PDE block that learns to update the coarse solution (i.e., the system state), based on a high-order numerical scheme with boundary condition encoding, and (2) a neural network block that consistently corrects the solution on the fly. In particular, we propose a learnable symmetric Conv filter, with weights shared over the entire model, to accurately estimate the spatial derivatives of PDE based on the neural-corrected system state. The resulting physics-encoded model is capable of handling limited training data (e.g., 3--5 trajectories) and accelerates the prediction of PDE solutions on coarse spatiotemporal grids while maintaining a high accuracy. P$^2$C$^2$Net achieves consistent state-of-the-art performance with over 50\% gain (e.g., in terms of relative prediction error) across four datasets covering complex reaction-diffusion processes and turbulent flows.
Authors: B. D. Lam, S. Ma, I. Kovalenko, P. Wang, O. Jafari, A. Li, S. Horng
Abstract: Pulmonary embolism (PE) is a leading cause of preventable in-hospital mortality. Advances in diagnosis, risk stratification, and prevention can improve outcomes. There are few large publicly available datasets that contain PE labels for research. Using the MIMIC-IV database, we extracted all available radiology reports of computed tomography pulmonary angiography (CTPA) scans and two physicians manually labeled the results as PE positive (acute PE) or PE negative. We then applied a previously finetuned Bio_ClinicalBERT transformer language model, VTE-BERT, to extract labels automatically. We verified VTE-BERT's reliability by measuring its performance against manual adjudication. We also compared the performance of VTE-BERT to diagnosis codes. We found that VTE-BERT has a sensitivity of 92.4% and positive predictive value (PPV) of 87.8% on all 19,942 patients with CTPA radiology reports from the emergency room and/or hospital admission. In contrast, diagnosis codes have a sensitivity of 95.4% and PPV of 83.8% on the subset of 11,990 hospitalized patients with discharge diagnosis codes. We successfully add nearly 20,000 labels to CTPAs in a publicly available dataset and demonstrate the external validity of a semi-supervised language model in accelerating hematologic research.
Authors: Albert N\"ossig, Tobias Hell, Georg Moser
Abstract: In this paper, we present an innovative iterative approach to rule learning specifically designed for (but not limited to) text-based data. Our method focuses on progressively expanding the vocabulary utilized in each iteration resulting in a significant reduction of memory consumption. Moreover, we introduce a Value of Confidence as an indicator of the reliability of the generated rules. By leveraging the Value of Confidence, our approach ensures that only the most robust and trustworthy rules are retained, thereby improving the overall quality of the rule learning process. We demonstrate the effectiveness of our method through extensive experiments on various textual as well as non-textual datasets including a use case of significant interest to insurance industries, showcasing its potential for real-world applications.
Authors: Chaochen Wu, Meiyun Zuo, Lei Xie
Abstract: Single-cell RNA-seq (scRNA-seq) technology is a powerful tool for unraveling the complexity of biological systems. One of essential and fundamental tasks in scRNA-seq data analysis is Cell Type Annotation (CTA). In spite of tremendous efforts in developing machine learning methods for this problem, several challenges remains. They include identifying Out-of-Domain (OOD) cell types, quantifying the uncertainty of unseen cell type annotations, and determining interpretable cell type-specific gene drivers for an OOD case. OOD cell types are often associated with therapeutic responses and disease origins, making them critical for precision medicine and early disease diagnosis. Additionally, scRNA-seq data contains tens thousands of gene expressions. Pinpointing gene drivers underlying CTA can provide deep insight into gene regulatory mechanisms and serve as disease biomarkers. In this study, we develop a new method, eDOC, to address aforementioned challenges. eDOC leverages a transformer architecture with evidential learning to annotate In-Domain (IND) and OOD cell types as well as to highlight genes that contribute both IND cells and OOD cells in a single cell resolution. Rigorous experiments demonstrate that eDOC significantly improves the efficiency and effectiveness of OOD cell type and gene driver identification compared to other state-of-the-art methods. Our findings suggest that eDOC may provide new insights into single-cell biology.
Authors: Eunji Kim, Sriya Mantena, Weiwei Yang, Chandan Singh, Sungroh Yoon, Jianfeng Gao
Abstract: Recent large language models (LLMs) have excelled across a wide range of tasks, but their use in high-stakes and compute-limited settings has intensified the demand for interpretability and efficiency. We address this need by proposing Induction-head ngram models (Induction-Gram), a method that builds an efficient, interpretable LM by bolstering modern ngram models with a hand-engineered "induction head". This induction head uses a custom neural similarity metric to efficiently search the model's input context for potential next-word completions. This process enables Induction-Gram to provide ngram-level grounding for each generated token. Moreover, experiments show that this simple method significantly improves next-word prediction over baseline interpretable models (up to 26%p) and can be used to speed up LLM inference for large models through speculative decoding. We further study Induction-Gram in a natural-language neuroscience setting, where the goal is to predict the next fMRI response in a sequence. It again provides a significant improvement over interpretable models (20% relative increase in the correlation of predicted fMRI responses), potentially enabling deeper scientific investigation of language selectivity in the brain. The code is available at https://github.com/ejkim47/induction-gram.
Authors: Philip A. LeMaitre, T. Rick Perche, Marius Krumm, Hans J. Briegel
Abstract: We present an explicit construction of a relativistic quantum computing architecture using a variational quantum circuit approach that is shown to allow for universal quantum computing. The variational quantum circuit consists of tunable single-qubit rotations and entangling gates that are implemented successively. The single qubit rotations are parameterized by the proper time intervals of the qubits' trajectories and can be tuned by varying their relativistic motion in spacetime. The entangling layer is mediated by a relativistic quantum field instead of through direct coupling between the qubits. Within this setting, we give a prescription for how to use quantum field-mediated entanglement and manipulation of the relativistic motion of qubits to obtain a universal gate set, for which compact non-perturbative expressions that are valid for general spacetimes are also obtained. We also derive a lower bound on the channel fidelity that shows the existence of parameter regimes in which all entangling operations are effectively unitary, despite the noise generated from the presence of a mediating quantum field. Finally, we consider an explicit implementation of the quantum Fourier transform with relativistic qubits.
Authors: Alexander Davydov, Franck Djeumou, Marcus Greiff, Makoto Suminaka, Michael Thompson, John Subosits, Thomas Lew
Abstract: Combining data-driven models that adapt online and model predictive control (MPC) has enabled effective control of nonlinear systems. However, when deployed on unstable systems, online adaptation may not be fast enough to ensure reliable simultaneous learning and control. For example, controllers on a vehicle executing highly dynamic maneuvers may push the tires to their friction limits, destabilizing the vehicle and allowing modeling errors to quickly compound and cause a loss of control. In this work, we present a Bayesian meta-learning MPC framework. We propose an expressive vehicle dynamics model that leverages Bayesian last-layer meta-learning to enable rapid online adaptation. The model's uncertainty estimates are used to guide informative data collection and quickly improve the model prior to deployment. Experiments on a Toyota Supra show that (i) the framework enables reliable control in dynamic drifting maneuvers, (ii) online adaptation alone may not suffice for zero-shot control of a vehicle at the edge of stability, and (iii) active data collection helps achieve reliable performance.
Authors: Ashwin De Silva, Rahul Ramesh, Rubing Yang, Siyu Yu, Joshua T Vogelstein, Pratik Chaudhari
Abstract: In real-world applications, the distribution of the data, and our goals, evolve over time. The prevailing theoretical framework for studying machine learning, namely probably approximately correct (PAC) learning, largely ignores time. As a consequence, existing strategies to address the dynamic nature of data and goals exhibit poor real-world performance. This paper develops a theoretical framework called "Prospective Learning" that is tailored for situations when the optimal hypothesis changes over time. In PAC learning, empirical risk minimization (ERM) is known to be consistent. We develop a learner called Prospective ERM, which returns a sequence of predictors that make predictions on future data. We prove that the risk of prospective ERM converges to the Bayes risk under certain assumptions on the stochastic process generating the data. Prospective ERM, roughly speaking, incorporates time as an input in addition to the data. We show that standard ERM as done in PAC learning, without incorporating time, can result in failure to learn when distributions are dynamic. Numerical experiments illustrate that prospective ERM can learn synthetic and visual recognition problems constructed from MNIST and CIFAR-10.
Authors: Brendan Leigh Ross, Hamidreza Kamkari, Tongzi Wu, Rasa Hosseinzadeh, Zhaoyan Liu, George Stein, Jesse C. Cresswell, Gabriel Loaiza-Ganem
Abstract: As deep generative models have progressed, recent work has shown them to be capable of memorizing and reproducing training datapoints when deployed. These findings call into question the usability of generative models, especially in light of the legal and privacy risks brought about by memorization. To better understand this phenomenon, we propose the manifold memorization hypothesis (MMH), a geometric framework which leverages the manifold hypothesis into a clear language in which to reason about memorization. We propose to analyze memorization in terms of the relationship between the dimensionalities of $(i)$ the ground truth data manifold and $(ii)$ the manifold learned by the model. This framework provides a formal standard for "how memorized" a datapoint is and systematically categorizes memorized data into two types: memorization driven by overfitting and memorization driven by the underlying data distribution. By analyzing prior work in the context of the MMH, we explain and unify assorted observations in the literature. We empirically validate the MMH using synthetic data and image datasets up to the scale of Stable Diffusion, developing new tools for detecting and preventing generation of memorized samples in the process.
Authors: Marc Lanctot, Kate Larson, Michael Kaisers, Quentin Berthet, Ian Gemp, Manfred Diaz, Roberto-Rafael Maura-Rivero, Yoram Bachrach, Anna Koop, Doina Precup
Abstract: A common way to drive progress of AI models and agents is to compare their performance on standardized benchmarks. Comparing the performance of general agents requires aggregating their individual performances across a potentially wide variety of different tasks. In this paper, we describe a novel ranking scheme inspired by social choice frameworks, called Soft Condorcet Optimization (SCO), to compute the optimal ranking of agents: the one that makes the fewest mistakes in predicting the agent comparisons in the evaluation data. This optimal ranking is the maximum likelihood estimate when evaluation data (which we view as votes) are interpreted as noisy samples from a ground truth ranking, a solution to Condorcet's original voting system criteria. SCO ratings are maximal for Condorcet winners when they exist, which we show is not necessarily true for the classical rating system Elo. We propose three optimization algorithms to compute SCO ratings and evaluate their empirical performance. When serving as an approximation to the Kemeny-Young voting method, SCO rankings are on average 0 to 0.043 away from the optimal ranking in normalized Kendall-tau distance across 865 preference profiles from the PrefLib open ranking archive. In a simulated noisy tournament setting, SCO achieves accurate approximations to the ground truth ranking and the best among several baselines when 59\% or more of the preference data is missing. Finally, SCO ranking provides the best approximation to the optimal ranking, measured on held-out test sets, in a problem containing 52,958 human players across 31,049 games of the classic seven-player game of Diplomacy.
Authors: Sapphira Akins, Hans Mertens, Frances Zhu
Abstract: In missions constrained by finite resources, efficient data collection is critical. Informative path planning, driven by automated decision-making, optimizes exploration by reducing the costs associated with accurate characterization of a target in an environment. Previous implementations of active learning did not consider the action cost for regression problems or only considered the action cost for classification problems. This paper analyzes an AL algorithm for Gaussian Process regression while incorporating action cost. The algorithm's performance is compared on various regression problems to include terrain mapping on diverse simulated surfaces along metrics of root mean square error, samples and distance until convergence, and model variance upon convergence. The cost-dependent acquisition policy doesn't organically optimize information gain over distance. Instead, the traditional uncertainty metric with a distance constraint best minimizes root-mean-square error over trajectory distance. This studys impact is to provide insight into incorporating action cost with AL methods to optimize exploration under realistic mission constraints.
Authors: Marco Morik, Ali Hashemi, Klaus-Robert M\"uller, Stefan Haufe, Shinichi Nakajima
Abstract: Reconstructing brain sources is a fundamental challenge in neuroscience, crucial for understanding brain function and dysfunction. Electroencephalography (EEG) signals have a high temporal resolution. However, identifying the correct spatial location of brain sources from these signals remains difficult due to the ill-posed structure of the problem. Traditional methods predominantly rely on manually crafted priors, missing the flexibility of data-driven learning, while recent deep learning approaches focus on end-to-end learning, typically using the physical information of the forward model only for generating training data. We propose the novel hybrid method 3D-PIUNet for EEG source localization that effectively integrates the strengths of traditional and deep learning techniques. 3D-PIUNet starts from an initial physics-informed estimate by using the pseudo inverse to map from measurements to source space. Secondly, by viewing the brain as a 3D volume, we use a 3D convolutional U-Net to capture spatial dependencies and refine the solution according to the learned data prior. Training the model relies on simulated pseudo-realistic brain source data, covering different source distributions. Trained on this data, our model significantly improves spatial accuracy, demonstrating superior performance over both traditional and end-to-end data-driven methods. Additionally, we validate our findings with real EEG data from a visual task, where 3D-PIUNet successfully identifies the visual cortex and reconstructs the expected temporal behavior, thereby showcasing its practical applicability.
Authors: Nursena K\"opr\"uc\"u, Destiny Okpekpe, Antonio Orvieto
Abstract: Transformers have become dominant in large-scale deep learning tasks across various domains, including text, 2D and 3D vision. However, the quadratic complexity of their attention mechanism limits their efficiency as the sequence length increases, particularly in high-resolution 3D data such as point clouds. Recently, state space models (SSMs) like Mamba have emerged as promising alternatives, offering linear complexity, scalability, and high performance in long-sequence tasks. The key challenge in the application of SSMs in this domain lies in reconciling the non-sequential structure of point clouds with the inherently directional (or bi-directional) order-dependent processing of recurrent models like Mamba. To achieve this, previous research proposed reorganizing point clouds along multiple directions or predetermined paths in 3D space, concatenating the results to produce a single 1D sequence capturing different views. In our work, we introduce a method to convert point clouds into 1D sequences that maintain 3D spatial structure with no need for data replication, allowing Mamba sequential processing to be applied effectively in an almost permutation-invariant manner. In contrast to other works, we found that our method does not require positional embeddings and allows for shorter sequence lengths while still achieving state-of-the-art results in ModelNet40 and ScanObjectNN datasets and surpassing Transformer-based models in both accuracy and efficiency.
Authors: Haritz Puerto, Martin Gubri, Sangdoo Yun, Seong Joon Oh
Abstract: Membership inference attacks (MIA) attempt to verify the membership of a given data sample in the training set for a model. MIA has become relevant in recent years, following the rapid development of large language models (LLM). Many are concerned about the usage of copyrighted materials for training them and call for methods for detecting such usage. However, recent research has largely concluded that current MIA methods do not work on LLMs. Even when they seem to work, it is usually because of the ill-designed experimental setup where other shortcut features enable "cheating." In this work, we argue that MIA still works on LLMs, but only when multiple documents are presented for testing. We construct new benchmarks that measure the MIA performances at a continuous scale of data samples, from sentences (n-grams) to a collection of documents (multiple chunks of tokens). To validate the efficacy of current MIA approaches at greater scales, we adapt a recent work on Dataset Inference (DI) for the task of binary membership detection that aggregates paragraph-level MIA features to enable MIA at document and collection of documents level. This baseline achieves the first successful MIA on pre-trained and fine-tuned LLMs.
Authors: Marcelo Eduardo Marques Ribas (Department of Informatics - Federal University of Paran\'a), Heloisa Benedet Mendes (Department of Informatics - Federal University of Paran\'a), Luiz Eduardo Soares de Oliveira (Department of Informatics - Federal University of Paran\'a), Luiz Antonio Zanlorensi (DeepNeuronic), Paulo Ricardo Lisboa de Almeida (Department of Informatics - Federal University of Paran\'a)
Abstract: In smart cities, it is common practice to define a maximum length of stay for a given parking space to increase the space's rotativity and discourage the usage of individual transportation solutions. However, automatically determining individual car dwell times from images faces challenges, such as images collected from low-resolution cameras, lighting variations, and weather effects. In this work, we propose a method that combines two deep neural networks to compute the dwell time of each car in a parking lot. The proposed method first defines the parking space status between occupied and empty using a deep classification network. Then, it uses a Siamese network to check if the parked car is the same as the previous image. Using an experimental protocol that focuses on a cross-dataset scenario, we show that if a perfect classifier is used, the proposed system generates 75% of perfect dwell time predictions, where the predicted value matched exactly the time the car stayed parked. Nevertheless, our experiments show a drop in prediction quality when a real-world classifier is used to predict the parking space statuses, reaching 49% of perfect predictions, showing that the proposed Siamese network is promising but impacted by the quality of the classifier used at the beginning of the pipeline.
Authors: Kacper Wyrwal, Andreas Krause, Viacheslav Borovitskiy
Abstract: We propose practical deep Gaussian process models on Riemannian manifolds, similar in spirit to residual neural networks. With manifold-to-manifold hidden layers and an arbitrary last layer, they can model manifold- and scalar-valued functions, as well as vector fields. We target data inherently supported on manifolds, which is too complex for shallow Gaussian processes thereon. For example, while the latter perform well on high-altitude wind data, they struggle with the more intricate, nonstationary patterns at low altitudes. Our models significantly improve performance in these settings, enhancing prediction quality and uncertainty calibration, and remain robust to overfitting, reverting to shallow models when additional complexity is unneeded. We further showcase our models on Bayesian optimisation problems on manifolds, using stylised examples motivated by robotics, and obtain substantial improvements in later stages of the optimisation process. Finally, we show our models to have potential for speeding up inference for non-manifold data, when, and if, it can be mapped to a proxy manifold well enough.
Authors: Kien X. Nguyen, Fengchun Qiao, Arthur Trembanis, Xi Peng
Abstract: A major obstacle to the advancements of machine learning models in marine science, particularly in sonar imagery analysis, is the scarcity of AI-ready datasets. While there have been efforts to make AI-ready sonar image dataset publicly available, they suffer from limitations in terms of environment setting and scale. To bridge this gap, we introduce SeafloorAI, the first extensive AI-ready datasets for seafloor mapping across 5 geological layers that is curated in collaboration with marine scientists. We further extend the dataset to SeafloorGenAI by incorporating the language component in order to facilitate the development of both vision- and language-capable machine learning models for sonar imagery. The dataset consists of 62 geo-distributed data surveys spanning 17,300 square kilometers, with 696K sonar images, 827K annotated segmentation masks, 696K detailed language descriptions and approximately 7M question-answer pairs. By making our data processing source code publicly available, we aim to engage the marine science community to enrich the data pool and inspire the machine learning community to develop more robust models. This collaborative approach will enhance the capabilities and applications of our datasets within both fields.
Authors: Pranav Singh Chib, Pravendra Singh
Abstract: Pedestrian trajectory prediction is crucial for several applications such as robotics and self-driving vehicles. Significant progress has been made in the past decade thanks to the availability of pedestrian trajectory datasets, which enable trajectory prediction methods to learn from pedestrians' past movements and predict future trajectories. However, these datasets and methods typically assume that the observed trajectory sequence is complete, ignoring real-world issues such as sensor failure, occlusion, and limited fields of view that can result in missing values in observed trajectories. To address this challenge, we present TrajImpute, a pedestrian trajectory prediction dataset that simulates missing coordinates in the observed trajectory, enhancing real-world applicability. TrajImpute maintains a uniform distribution of missing data within the observed trajectories. In this work, we comprehensively examine several imputation methods to reconstruct the missing coordinates and benchmark them for imputing pedestrian trajectories. Furthermore, we provide a thorough analysis of recent trajectory prediction methods and evaluate the performance of these models on the imputed trajectories. Our experimental evaluation of the imputation and trajectory prediction methods offers several valuable insights. Our dataset provides a foundational resource for future research on imputation-aware pedestrian trajectory prediction, potentially accelerating the deployment of these methods in real-world applications. Publicly accessible links to the datasets and code files are available at https://github.com/Pranav-chib/TrajImpute.
Authors: Aris J. Aristorenas
Abstract: This study presents a machine learning framework for assessing similarity between audio content and predicting sentiment score. We construct a dataset containing audio samples from music covers on YouTube along with the audio of the original song, and sentiment scores derived from user comments, serving as proxy labels for content quality. Our approach involves extensive pre-processing, segmenting audio signals into 30-second windows, and extracting high-dimensional feature representations through Mel-Frequency Cepstral Coefficients (MFCC), Chroma, Spectral Contrast, and Temporal characteristics. Leveraging these features, we train regression models to predict sentiment scores on a 0-100 scale, achieving root mean square error (RMSE) values of 3.420, 5.482, 2.783, and 4.212, respectively. Improvements over a baseline model based on absolute difference metrics are observed. These results demonstrate the potential of machine learning to capture sentiment and similarity in audio, offering an adaptable framework for AI applications in media analysis.
Authors: Thanh-Dung Le, Vu Nguyen Ha, Ti Ti Nguyen, Geoffrey Eappen, Prabhu Thiruvasagam, Hong-fu Chou, Duc-Dung Tran, Luis M. Garces-Socarras, Jorge L. Gonzalez-Rios, Juan Carlos Merlano-Duncan, Symeon Chatzinotas
Abstract: This study presents an innovative dynamic weighting knowledge distillation (KD) framework tailored for efficient Earth observation (EO) image classification (IC) in resource-constrained settings. Utilizing EfficientViT and MobileViT as teacher models, this framework enables lightweight student models, particularly ResNet8 and ResNet16, to surpass 90% in accuracy, precision, and recall, adhering to the stringent confidence thresholds necessary for reliable classification tasks. Unlike conventional KD methods that rely on static weight distribution, our adaptive weighting mechanism responds to each teacher model's confidence, allowing student models to prioritize more credible sources of knowledge dynamically. Remarkably, ResNet8 delivers substantial efficiency gains, achieving a 97.5% reduction in parameters, a 96.7% decrease in FLOPs, an 86.2% cut in power consumption, and a 63.5% increase in inference speed over MobileViT. This significant optimization of complexity and resource demands establishes ResNet8 as an optimal candidate for EO tasks, combining robust performance with feasibility in deployment. The confidence-based, adaptable KD approach underscores the potential of dynamic distillation strategies to yield high-performing, resource-efficient models tailored for satellite-based EO applications. The reproducible code is accessible on our GitHub repository.
Authors: Abhinav Kumar, Kirankumar Shiragur, Caroline Uhler
Abstract: The ability to conduct interventions plays a pivotal role in learning causal relationships among variables, thus facilitating applications across diverse scientific disciplines such as genomics, economics, and machine learning. However, in many instances within these applications, the process of generating interventional data is subject to noise: rather than data being sampled directly from the intended interventional distribution, interventions often yield data sampled from a blend of both intended and unintended interventional distributions. We consider the fundamental challenge of disentangling mixed interventional and observational data within linear Structural Equation Models (SEMs) with Gaussian additive noise without the knowledge of the true causal graph. We demonstrate that conducting interventions, whether do or soft, yields distributions with sufficient diversity and properties conducive to efficiently recovering each component within the mixture. Furthermore, we establish that the sample complexity required to disentangle mixed data inversely correlates with the extent of change induced by an intervention in the equations governing the affected variable values. As a result, the causal graph can be identified up to its interventional Markov Equivalence Class, similar to scenarios where no noise influences the generation of interventional data. We further support our theoretical findings by conducting simulations wherein we perform causal discovery from such mixed data.
Authors: Jia-Jie Zhu
Abstract: Otto's (2001) Wasserstein gradient flow of the exclusive KL divergence functional provides a powerful and mathematically principled perspective for analyzing learning and inference algorithms. In contrast, algorithms for the inclusive KL inference, i.e., minimizing $ \mathrm{KL}(\pi \| \mu) $ with respect to $ \mu $ for some target $ \pi $, are rarely analyzed using tools from mathematical analysis. This paper shows that a general-purpose approximate inclusive KL inference paradigm can be constructed using the theory of gradient flows derived from PDE analysis. We uncover that several existing learning algorithms can be viewed as particular realizations of the inclusive KL inference paradigm. For example, existing sampling algorithms such as Arbel et al. (2019) and Korba et al. (2021) can be viewed in a unified manner as inclusive-KL inference with approximate gradient estimators. Finally, we provide the theoretical foundation for the Wasserstein-Fisher-Rao gradient flows for minimizing the inclusive KL divergence.
Authors: Zachary Tam, Karthik Dharmarajan, Tianshuang Qiu, Yahav Avigal, Jeffrey Ichnowski, Ken Goldberg
Abstract: In logistics, the ability to quickly compute and execute pick-and-place motions from bins is critical to increasing productivity. We present Bin-Optimized Motion Planning (BOMP), a motion planning framework that plans arm motions for a six-axis industrial robot with a long-nosed suction tool to remove boxes from deep bins. BOMP considers robot arm kinematics, actuation limits, the dimensions of a grasped box, and a varying height map of a bin environment to rapidly generate time-optimized, jerk-limited, and collision-free trajectories. The optimization is warm-started using a deep neural network trained offline in simulation with 25,000 scenes and corresponding trajectories. Experiments with 96 simulated and 15 physical environments suggest that BOMP generates collision-free trajectories that are up to 58 % faster than baseline sampling-based planners and up to 36 % faster than an industry-standard Up-Over-Down algorithm, which has an extremely low 15 % success rate in this context. BOMP also generates jerk-limited trajectories while baselines do not. Website: https://sites.google.com/berkeley.edu/bomp.
Authors: Ehsan Ganjidoost, Jeff Orchard
Abstract: An adversarial example is a modified input image designed to cause a Machine Learning (ML) model to make a mistake; these perturbations are often invisible or subtle to human observers and highlight vulnerabilities in a model's ability to generalize from its training data. Several adversarial attacks can create such examples, each with a different perspective, effectiveness, and perceptibility of changes. Conversely, defending against such adversarial attacks improves the robustness of ML models in image processing and other domains of deep learning. Most defence mechanisms require either a level of model awareness, changes to the model, or access to a comprehensive set of adversarial examples during training, which is impractical. Another option is to use an auxiliary model in a preprocessing manner without changing the primary model. This study presents a practical and effective solution -- using predictive coding networks (PCnets) as an auxiliary step for adversarial defence. By seamlessly integrating PCnets into feed-forward networks as a preprocessing step, we substantially bolster resilience to adversarial perturbations. Our experiments on MNIST and CIFAR10 demonstrate the remarkable effectiveness of PCnets in mitigating adversarial examples with about 82% and 65% improvements in robustness, respectively. The PCnet, trained on a small subset of the dataset, leverages its generative nature to effectively counter adversarial efforts, reverting perturbed images closer to their original forms. This innovative approach holds promise for enhancing the security and reliability of neural network classifiers in the face of the escalating threat of adversarial attacks.
Authors: Kapilan Balagopalan, Kwang-Sung Jun
Abstract: We propose a novel linear bandit algorithm called LinMED (Linear Minimum Empirical Divergence), which is a linear extension of the MED algorithm that was originally designed for multi-armed bandits. LinMED is a randomized algorithm that admits a closed-form computation of the arm sampling probabilities, unlike the popular randomized algorithm called linear Thompson sampling. Such a feature proves useful for off-policy evaluation where the unbiased evaluation requires accurately computing the sampling probability. We prove that LinMED enjoys a near-optimal regret bound of $d\sqrt{n}$ up to logarithmic factors where $d$ is the dimension and $n$ is the time horizon. We further show that LinMED enjoys a $\frac{d^2}{\Delta}\left(\log^2(n)\right)\log\left(\log(n)\right)$ problem-dependent regret where $\Delta$ is the smallest sub-optimality gap, which is lower than $\frac{d^2}{\Delta}\log^3(n)$ of the standard algorithm OFUL (Abbasi-yadkori et al., 2011). Our empirical study shows that LinMED has a competitive performance with the state-of-the-art algorithms.
Authors: Akash Kundu, Leopoldo Sarra
Abstract: Building quantum circuits that perform a given task is a notoriously difficult problem. Reinforcement learning has proven to be a powerful approach, but many limitations remain due to the exponential scaling of the space of possible operations on qubits. In this paper, we develop an algorithm that automatically learns composite gates ("$gadgets$") and adds them as additional actions to the reinforcement learning agent to facilitate the search, namely the Gadget Reinforcement Learning (GRL) algorithm. We apply our algorithm to finding parameterized quantum circuits (PQCs) that implement the ground state of a given quantum Hamiltonian, a well-known NP-hard challenge. In particular, we focus on the transverse field Ising model (TFIM), since understanding its ground state is crucial for studying quantum phase transitions and critical behavior, and serves as a benchmark for validating quantum algorithms and simulation techniques. We show that with GRL we can find very compact PQCs that improve the error in estimating the ground state of TFIM by up to $10^7$ fold and make it suitable for implementation on real hardware compared to a pure reinforcement learning approach. Moreover, GRL scales better with increasing difficulty and to larger systems. The generality of the algorithm shows the potential for applications to other settings, including optimization tailored to specific real-world quantum platforms.
Authors: Declan Campbell, Sunayana Rane, Tyler Giallanza, Nicol\`o De Sabbata, Kia Ghods, Amogh Joshi, Alexander Ku, Steven M. Frankland, Thomas L. Griffiths, Jonathan D. Cohen, Taylor W. Webb
Abstract: Recent work has documented striking heterogeneity in the performance of state-of-the-art vision language models (VLMs), including both multimodal language models and text-to-image models. These models are able to describe and generate a diverse array of complex, naturalistic images, yet they exhibit surprising failures on basic multi-object reasoning tasks -- such as counting, localization, and simple forms of visual analogy -- that humans perform with near perfect accuracy. To better understand this puzzling pattern of successes and failures, we turn to theoretical accounts of the binding problem in cognitive science and neuroscience, a fundamental problem that arises when a shared set of representational resources must be used to represent distinct entities (e.g., to represent multiple objects in an image), necessitating the use of serial processing to avoid interference. We find that many of the puzzling failures of state-of-the-art VLMs can be explained as arising due to the binding problem, and that these failure modes are strikingly similar to the limitations exhibited by rapid, feedforward processing in the human brain.
Authors: Lorenzo Basile, Valentino Maiorca, Luca Bortolussi, Emanuele Rodol\`a, Francesco Locatello
Abstract: When examined through the lens of their residual streams, a puzzling property emerges in transformer networks: residual contributions (e.g., attention heads) sometimes specialize in specific tasks or input attributes. In this paper, we analyze this phenomenon in vision transformers, focusing on the spectral geometry of residuals, and explore its implications for modality alignment in vision-language models. First, we link it to the intrinsically low-dimensional structure of visual head representations, zooming into their principal components and showing that they encode specialized roles across a wide variety of input data distributions. Then, we analyze the effect of head specialization in multimodal models, focusing on how improved alignment between text and specialized heads impacts zero-shot classification performance. This specialization-performance link consistently holds across diverse pre-training data, network sizes, and objectives, demonstrating a powerful new mechanism for boosting zero-shot classification through targeted alignment. Ultimately, we translate these insights into actionable terms by introducing ResiDual, a technique for spectral alignment of the residual stream. Much like panning for gold, it lets the noise from irrelevant unit principal components (i.e., attributes) wash away to amplify task-relevant ones. Remarkably, this dual perspective on modality alignment yields fine-tuning level performances on different data distributions while modeling an extremely interpretable and parameter-efficient transformation, as we extensively show on more than 50 (pre-trained network, dataset) pairs.
Authors: Maxwell Meyer, Jack Spruyt
Abstract: Transformers and their derivatives have achieved state-of-the-art performance across text, vision, and speech recognition tasks. However, minimal effort has been made to train transformers capable of evaluating the output quality of other models. This paper examines SwinV2-based reward models, called the Input-Output Transformer (IO Transformer) and the Output Transformer. These reward models can be leveraged for tasks such as inference quality evaluation, data categorization, and policy optimization. Our experiments demonstrate highly accurate model output quality assessment across domains where the output is entirely dependent on the input, with the IO Transformer achieving perfect evaluation accuracy on the Change Dataset 25 (CD25). We also explore modified Swin V2 architectures. Ultimately Swin V2 remains on top with a score of 95.41 % on the IO Segmentation Dataset, outperforming the IO Transformer in scenarios where the output is not entirely dependent on the input. Our work expands the application of transformer architectures to reward modeling in computer vision and provides critical insights into optimizing these models for various tasks.
Authors: Lipismita Panigrahi, Prianka Rani Saha, Jurdana Masuma Iqrah, Sushil Prasad
Abstract: Clinical diagnosis of breast malignancy (BM) is a challenging problem in the recent era. In particular, Deep learning (DL) models have continued to offer important solutions for early BM diagnosis but their performance experiences overfitting due to the limited volume of breast ultrasound (BUS) image data. Further, large BUS datasets are difficult to manage due to privacy and legal concerns. Hence, image augmentation is a necessary and challenging step to improve the performance of the DL models. However, the current DL-based augmentation models are inadequate and operate as a black box resulting lack of information and justifications about their suitability and efficacy. Additionally, pre and post-augmentation need high-performance computational resources and time to produce the augmented image and evaluate the model performance. Thus, this study aims to develop a novel efficient augmentation approach for BUS images with advanced neural style transfer (NST) and Explainable AI (XAI) harnessing GPU-based parallel infrastructure. We scale and distribute the training of the augmentation model across 8 GPUs using the Horovod framework on a DGX cluster, achieving a 5.09 speedup while maintaining the model's accuracy. The proposed model is evaluated on 800 (348 benign and 452 malignant) BUS images and its performance is analyzed with other progressive techniques, using different quantitative analyses. The result indicates that the proposed approach can successfully augment the BUS images with 92.47% accuracy.
Authors: Kyung-hwan Lee, Kyung-tae Kim
Abstract: Recent advances in deep learning architectures have enabled efficient and accurate classification of pre-trained targets in Synthetic Aperture Radar (SAR) images. Nevertheless, the presence of unknown targets in real battlefield scenarios is unavoidable, resulting in misclassification and reducing the accuracy of the classifier. Over the past decades, various feature-based out-of-distribution (OOD) approaches have been developed to address this issue, yet defining the decision boundary between known and unknown targets remains challenging. Additionally, unlike optical images, detecting unknown targets in SAR imagery is further complicated by high speckle noise, the presence of clutter, and the inherent similarities in back-scattered microwave signals. In this work, we propose transforming feature-based OOD detection into a class-localized feature-residual-based approach, demonstrating that this method can improve stability across varying unknown targets' distribution conditions. Transforming feature-based OOD detection into a residual-based framework offers a more robust reference space for distinguishing between in-distribution (ID) and OOD data, particularly within the unique characteristics of SAR imagery. This adaptive residual transformation method standardizes feature-based inputs into distributional representations, enhancing OOD detection in noisy, low-information images. Our approach demonstrates promising performance in real-world SAR scenarios, effectively adapting to the high levels of noise and clutter inherent in these environments. These findings highlight the practical relevance of residual-based OOD detection for SAR applications and suggest a foundation for further advancements in unknown target detection in complex, operational settings.
Authors: Joanikij Chulev
Abstract: Musical instrument classification, a key area in Music Information Retrieval, has gained considerable interest due to its applications in education, digital music production, and consumer media. Recent advances in machine learning, specifically deep learning, have enhanced the capability to identify and classify musical instruments from audio signals. This study applies various machine learning methods, including Naive Bayes, Support Vector Machines, Random Forests, Boosting techniques like AdaBoost and XGBoost, as well as deep learning models such as Convolutional Neural Networks and Artificial Neural Networks. The effectiveness of these methods is evaluated on the NSynth dataset, a large repository of annotated musical sounds. By comparing these approaches, the analysis aims to showcase the advantages and limitations of each method, providing guidance for developing more accurate and efficient classification systems. Additionally, hybrid model testing and discussion are included. This research aims to support further studies in instrument classification by proposing new approaches and future research directions.
Authors: Marjan Qazvini
Abstract: National Statistical Organisations every year spend time and money to collect information through surveys. Some of these surveys include follow-up studies, and usually, some participants due to factors such as death, immigration, change of employment, health, etc, do not participate in future surveys. In this study, we focus on the English Longitudinal Study of Ageing (ELSA) COVID-19 Substudy, which was carried out during the COVID-19 pandemic in two waves. In this substudy, some participants from wave 1 did not participate in wave 2. Our purpose is to predict non-responses using Machine Learning (ML) algorithms such as K-nearest neighbours (KNN), random forest (RF), AdaBoost, logistic regression, neural networks (NN), and support vector classifier (SVC). We find that RF outperforms other models in terms of balanced accuracy, KNN in terms of precision and test accuracy, and logistics regressions in terms of the area under the receiver operating characteristic curve (ROC), i.e. AUC.
Authors: Sraavya Sambara (Harvard University), Serena Zhang (Stanford University), Oishi Banerjee (Harvard University), Julian Acosta (Harvard University), John Fahrner (Harvard University), Pranav Rajpurkar (Harvard University)
Abstract: Generating accurate radiology reports from medical images is a clinically important but challenging task. While current Vision Language Models (VLMs) show promise, they are prone to generating hallucinations, potentially compromising patient care. We introduce RadFlag, a black-box method to enhance the accuracy of radiology report generation. Our method uses a sampling-based flagging technique to find hallucinatory generations that should be removed. We first sample multiple reports at varying temperatures and then use a Large Language Model (LLM) to identify claims that are not consistently supported across samples, indicating that the model has low confidence in those claims. Using a calibrated threshold, we flag a fraction of these claims as likely hallucinations, which should undergo extra review or be automatically rejected. Our method achieves high precision when identifying both individual hallucinatory sentences and reports that contain hallucinations. As an easy-to-use, black-box system that only requires access to a model's temperature parameter, RadFlag is compatible with a wide range of radiology report generation models and has the potential to broadly improve the quality of automated radiology reporting.
Authors: Marjan Qazvini
Abstract: Convolutional Neural Networks (CNNs) are proven to be effective when data are homogeneous such as images, or when there is a relationship between consecutive data such as time series data. Although CNNs are not famous for tabular data, we show that we can use them in longitudinal data, where individuals' information is recorded over a period and therefore there is a relationship between them. This study considers the English Longitudinal Study of Ageing (ELSA) survey, conducted every two years. We use one-dimensional convolutional neural networks (1D-CNNs) to forecast mortality using socio-demographics, diseases, mobility impairment, Activities of Daily Living (ADLs), Instrumental Activities of Daily Living (IADLs), and lifestyle factors. As our dataset is highly imbalanced, we try different over and undersampling methods and find that over-representing the small class improves the results. We also try our model with different activation functions. Our results show that swish nonlinearity outperforms other functions.
Authors: Hyunsuk Kim, Liam Hodgkinson, Ryan Theisen, Michael W. Mahoney
Abstract: As performance gains through scaling data and/or model size experience diminishing returns, it is becoming increasingly popular to turn to ensembling, where the predictions of multiple models are combined to improve accuracy. In this paper, we provide a detailed analysis of how the disagreement and the polarization (a notion we introduce and define in this paper) among classifiers relate to the performance gain achieved by aggregating individual classifiers, for majority vote strategies in classification tasks. We address these questions in the following ways. (1) An upper bound for polarization is derived, and we propose what we call a neural polarization law: most interpolating neural network models are 4/3-polarized. Our empirical results not only support this conjecture but also show that polarization is nearly constant for a dataset, regardless of hyperparameters or architectures of classifiers. (2) The error of the majority vote classifier is considered under restricted entropy conditions, and we present a tight upper bound that indicates that the disagreement is linearly correlated with the target, and that the slope is linear in the polarization. (3) We prove results for the asymptotic behavior of the disagreement in terms of the number of classifiers, which we show can help in predicting the performance for a larger number of classifiers from that of a smaller number. Our theories and claims are supported by empirical results on several image classification tasks with various types of neural networks.
Authors: Chao Shen, Wenkang Zhan, Shujie Pan, Hongyue Hao, Ning Zhuo, Kaiyao Xin, Hui Cong, Chi Xu, Bo Xu, Tien Khee Ng, Siming Chen, Chunlai Xue, Fengqi Liu, Zhanguo Wang, Chao Zhao
Abstract: Traditional methods for optimizing light source emissions rely on a time-consuming trial-and-error approach. While in-situ optimization of light source gain media emission during growth is ideal, it has yet to be realized. In this work, we integrate in-situ reflection high-energy electron diffraction (RHEED) with machine learning (ML) to correlate the surface reconstruction with the photoluminescence (PL) of InAs/GaAs quantum dots (QDs), which serve as the active region of lasers. A lightweight ResNet-GLAM model is employed for the real-time processing of RHEED data as input, enabling effective identification of optical performance. This approach guides the dynamic optimization of growth parameters, allowing real-time feedback control to adjust the QDs emission for lasers. We successfully optimized InAs QDs on GaAs substrates, with a 3.2-fold increase in PL intensity and a reduction in full width at half maximum (FWHM) from 36.69 meV to 28.17 meV under initially suboptimal growth conditions. Our automated, in-situ self-optimized lasers with 5-layer InAs QDs achieved electrically pumped continuous-wave operation at 1240 nm with a low threshold current of 150 A/cm2 at room temperature, an excellent performance comparable to samples grown through traditional manual multi-parameter optimization methods. These results mark a significant step toward intelligent, low-cost, and reproductive light emitters production.
Authors: Kedi Zheng, Hanwei Xu, Zeyang Long, Yi Wang, Qixin Chen
Abstract: The growing penetration of electric vehicles (EVs) significantly changes typical load curves in smart grids. With the development of fast charging technology, the volatility of EV charging demand is increasing, which requires additional flexibility for real-time power balance. The forecasting of EV charging demand involves probabilistic modeling of high dimensional time series dynamics across diverse electric vehicle charging stations (EVCSs). This paper studies the forecasting problem of multiple EVCS in a hierarchical probabilistic manner. For each charging station, a deep learning model based on a partial input convex neural network (PICNN) is trained to predict the day-ahead charging demand's conditional distribution, preventing the common quantile crossing problem in traditional quantile regression models. Then, differentiable convex optimization layers (DCLs) are used to reconcile the scenarios sampled from the distributions to yield coherent scenarios that satisfy the hierarchical constraint. It learns a better weight matrix for adjusting the forecasting results of different targets in a machine-learning approach compared to traditional optimization-based hierarchical reconciling methods. Numerical experiments based on real-world EV charging data are conducted to demonstrate the efficacy of the proposed method.
Authors: Nobuaki Kikkawa, Hiroshi Ohno
Abstract: The upper confidence bound (UCB) policy is recognized as an order-optimal solution for the classical total-reward bandit problem. While similar UCB-based approaches have been applied to the max bandit problem, which aims to maximize the cumulative maximal reward, their order optimality remains unclear. In this study, we clarify the unified conditions under which the UCB policy achieves the order optimality in both total-reward and max bandit problems. A key concept of our theory is the oracle quantity, which identifies the best arm by its highest value. This allows a unified definition of the UCB policy as pulling the arm with the highest UCB of the oracle quantity. Additionally, under this setting, optimality analysis can be conducted by replacing traditional regret with the number of failures as a core measure. One consequence of our analysis is that the confidence interval of the oracle quantity must narrow appropriately as trials increase to ensure the order optimality of UCB policies. From this consequence, we prove that the previously proposed MaxSearch algorithm satisfies this condition and is an order-optimal policy for the max bandit problem. We also demonstrate that new bandit problems and their order-optimal UCB algorithms can be systematically derived by providing the appropriate oracle quantity and its confidence interval. Building on this, we propose PIUCB algorithms, which aim to pull the arm with the highest probability of improvement (PI). These algorithms can be applied to the max bandit problem in practice and perform comparably or better than the MaxSearch algorithm in toy examples. This suggests that our theory has the potential to generate new policies tailored to specific oracle quantities.
Authors: Weicheng Ma, Luyang Zhao, Chun-Yi She, Yitao Jiang, Alan Sun, Bo Zhu, Devin Balkcom, Soroush Vosoughi
Abstract: Recent large language models (LLMs) have demonstrated promising capabilities in modeling real-world knowledge and enhancing knowledge-based generation tasks. In this paper, we further explore the potential of using LLMs to aid in the design of soft modular robots, taking into account both user instructions and physical laws, to reduce the reliance on extensive trial-and-error experiments typically needed to achieve robot designs that meet specific structural or task requirements. Specifically, we formulate the robot design process as a sequence generation task and find that LLMs are able to capture key requirements expressed in natural language and reflect them in the construction sequences of robots. To simplify, rather than conducting real-world experiments to assess design quality, we utilize a simulation tool to provide feedback to the generative model, allowing for iterative improvements without requiring extensive human annotations. Furthermore, we introduce five evaluation metrics to assess the quality of robot designs from multiple angles including task completion and adherence to instructions, supporting an automatic evaluation process. Our model performs well in evaluations for designing soft modular robots with uni- and bi-directional locomotion and stair-descending capabilities, highlighting the potential of using natural language and LLMs for robot design. However, we also observe certain limitations that suggest areas for further improvement.
Authors: Kuo-Han Hung, Ching-Yun Ko, Ambrish Rawat, I-Hsin Chung, Winston H. Hsu, Pin-Yu Chen
Abstract: Large Language Models (LLMs) have revolutionized various domains but remain vulnerable to prompt injection attacks, where malicious inputs manipulate the model into ignoring original instructions and executing designated action. In this paper, we investigate the underlying mechanisms of these attacks by analyzing the attention patterns within LLMs. We introduce the concept of the distraction effect, where specific attention heads, termed important heads, shift focus from the original instruction to the injected instruction. Building on this discovery, we propose Attention Tracker, a training-free detection method that tracks attention patterns on instruction to detect prompt injection attacks without the need for additional LLM inference. Our method generalizes effectively across diverse models, datasets, and attack types, showing an AUROC improvement of up to 10.0% over existing methods, and performs well even on small LLMs. We demonstrate the robustness of our approach through extensive evaluations and provide insights into safeguarding LLM-integrated systems from prompt injection vulnerabilities.
Authors: Mengcheng Li, Mingbao Lin, Fei Chao, Chia-Wen Lin, Rongrong Ji
Abstract: In this paper, we propose TextDestroyer, the first training- and annotation-free method for scene text destruction using a pre-trained diffusion model. Existing scene text removal models require complex annotation and retraining, and may leave faint yet recognizable text information, compromising privacy protection and content concealment. TextDestroyer addresses these issues by employing a three-stage hierarchical process to obtain accurate text masks. Our method scrambles text areas in the latent start code using a Gaussian distribution before reconstruction. During the diffusion denoising process, self-attention key and value are referenced from the original latent to restore the compromised background. Latent codes saved at each inversion step are used for replacement during reconstruction, ensuring perfect background restoration. The advantages of TextDestroyer include: (1) it eliminates labor-intensive data annotation and resource-intensive training; (2) it achieves more thorough text destruction, preventing recognizable traces; and (3) it demonstrates better generalization capabilities, performing well on both real-world scenes and generated images.
Authors: Md Kamrul Hasan Chy, Obed Nana Buadi
Abstract: This paper introduces a Machine Learning-Driven website Platform and Browser Extension designed to quickly enhance online security by providing real-time risk scoring and fraud detection for website legitimacy verification and consumer protection. The platform works seamlessly in the background to analyze website behavior, network traffic, and user interactions, offering immediate feedback and alerts when potential threats are detected. By integrating this system into a user-friendly browser extension, the platform empowers individuals to navigate the web safely, reducing the risk of engaging with fraudulent websites. Its real-time functionality is crucial in e-commerce and everyday browsing, where quick, actionable insights can prevent financial losses, identity theft, and exposure to malicious sites. This paper explores how this solution offers a practical, fast-acting tool for enhancing online consumer protection, underscoring its potential to play a critical role in safeguarding users and maintaining trust in digital transactions. The platform's focus on speed and efficiency makes it an essential asset for preventing fraud in today's increasingly digital world.
Authors: Haifeng Sun, Lan Zhang, Xiang-Yang Li
Abstract: As intellectual property rights, the copyright protection of deep models is becoming increasingly important. Existing work has made many attempts at model watermarking and fingerprinting, but they have ignored homologous models trained with similar structures or training datasets. We highlight challenges in efficiently querying black-box piracy models to protect model copyrights without misidentifying homologous models. To address these challenges, we propose a novel method called DeepCore, which discovers that the classification confidence of the model is positively correlated with the distance of the predicted sample from the model decision boundary and piracy models behave more similarly at high-confidence classified sample points. Then DeepCore constructs core points far away from the decision boundary by optimizing the predicted confidence of a few sample points and leverages behavioral discrepancies between piracy and homologous models to identify piracy models. Finally, we design different model identification methods, including two similarity-based methods and a clustering-based method to identify piracy models using models' predictions of core points. Extensive experiments show the effectiveness of DeepCore in identifying various piracy models, achieving lower missed and false identification rates, and outperforming state-of-the-art methods.
Authors: Xi Zheng, Xiangyu Chang, Ruoxi Jia, Yong Tan
Abstract: As data emerges as a vital driver of technological and economic advancements, a key challenge is accurately quantifying its value in algorithmic decision-making. The Shapley value, a well-established concept from cooperative game theory, has been widely adopted to assess the contribution of individual data sources in supervised machine learning. However, its symmetry axiom assumes all players in the cooperative game are homogeneous, which overlooks the complex structures and dependencies present in real-world datasets. To address this limitation, we extend the traditional data Shapley framework to asymmetric data Shapley, making it flexible enough to incorporate inherent structures within the datasets for structure-aware data valuation. We also introduce an efficient $k$-nearest neighbor-based algorithm for its exact computation. We demonstrate the practical applicability of our framework across various machine learning tasks and data market contexts. The code is available at: https://github.com/xzheng01/Asymmetric-Data-Shapley.
Authors: David Anugraha, Garry Kuwanto, Lucky Susanto, Derry Tanti Wijaya, Genta Indra Winata
Abstract: We present MetaMetrics-MT, an innovative metric designed to evaluate machine translation (MT) tasks by aligning closely with human preferences through Bayesian optimization with Gaussian Processes. MetaMetrics-MT enhances existing MT metrics by optimizing their correlation with human judgments. Our experiments on the WMT24 metric shared task dataset demonstrate that MetaMetrics-MT outperforms all existing baselines, setting a new benchmark for state-of-the-art performance in the reference-based setting. Furthermore, it achieves comparable results to leading metrics in the reference-free setting, offering greater efficiency.
Authors: Li Liu, Diji Yang, Sijia Zhong, Kalyana Suma Sree Tholeti, Lei Ding, Yi Zhang, Leilani H. Gilpin
Abstract: In question-answering scenarios, humans can assess whether the available information is sufficient and seek additional information if necessary, rather than providing a forced answer. In contrast, Vision Language Models (VLMs) typically generate direct, one-shot responses without evaluating the sufficiency of the information. To investigate this gap, we identify a critical and challenging task in the Visual Question Answering (VQA) scenario: can VLMs indicate how to adjust an image when the visual information is insufficient to answer a question? This capability is especially valuable for assisting visually impaired individuals who often need guidance to capture images correctly. To evaluate this capability of current VLMs, we introduce a human-labeled dataset as a benchmark for this task. Additionally, we present an automated framework that generates synthetic training data by simulating ``where to know'' scenarios. Our empirical results show significant performance improvements in mainstream VLMs when fine-tuned with this synthetic data. This study demonstrates the potential to narrow the gap between information assessment and acquisition in VLMs, bringing their performance closer to humans.
Authors: Arjun Ramesh Kaushik, Charanjit Jutla, Nalini Ratha
Abstract: In safeguarding mission-critical systems, such as Unmanned Aerial Vehicles (UAVs), preserving the privacy of path trajectories during navigation is paramount. While the combination of Reinforcement Learning (RL) and Fully Homomorphic Encryption (FHE) holds promise, the computational overhead of FHE presents a significant challenge. This paper proposes an innovative approach that leverages Knowledge Distillation to enhance the practicality of secure UAV navigation. By integrating RL and FHE, our framework addresses vulnerabilities to adversarial attacks while enabling real-time processing of encrypted UAV camera feeds, ensuring data security. To mitigate FHE's latency, Knowledge Distillation is employed to compress the network, resulting in an impressive 18x speedup without compromising performance, as evidenced by an R-squared score of 0.9499 compared to the original model's score of 0.9631. Our methodology underscores the feasibility of processing encrypted data for UAV navigation tasks, emphasizing security alongside performance efficiency and timely processing. These findings pave the way for deploying autonomous UAVs in sensitive environments, bolstering their resilience against potential security threats.
Authors: Tuan Ngo Nguyen, Kwang-Sung Jun
Abstract: We study the problem of estimating the \emph{value} of the largest mean among $K$ distributions via samples from them (rather than estimating \emph{which} distribution has the largest mean), which arises from various machine learning tasks including Q-learning and Monte Carlo tree search. While there have been a few proposed algorithms, their performance analyses have been limited to their biases rather than a precise error metric. In this paper, we propose a novel algorithm called HAVER (Head AVERaging) and analyze its mean squared error. Our analysis reveals that HAVER has a compelling performance in two respects. First, HAVER estimates the maximum mean as well as the oracle who knows the identity of the best distribution and reports its sample mean. Second, perhaps surprisingly, HAVER exhibits even better rates than this oracle when there are many distributions near the best one. Both of these improvements are the first of their kind in the literature, and we also prove that the naive algorithm that reports the largest empirical mean does not achieve these bounds. Finally, we confirm our theoretical findings via numerical experiments including bandits and Q-learning scenarios where HAVER outperforms baseline methods.
Authors: Dong Wen, Zhongpei Liu, Tong Yang, Tao Li, Tianyun Li, Chenglong Li, Jie Li, Zhigang Sun
Abstract: Neural-networks-driven intelligent data-plane (NN-driven IDP) is becoming an emerging topic for excellent accuracy and high performance. Meanwhile we argue that NN-driven IDP should satisfy three design goals: the flexibility to support various NNs models, the low-latency-high-throughput inference performance, and the data-plane-unawareness harming no performance and functionality. Unfortunately, existing work either over-modify NNs for IDP, or insert inline pipelined accelerators into the data-plane, failing to meet the flexibility and unawareness goals. In this paper, we propose Kaleidoscope, a flexible and high-performance co-processor located at the bypass of the data-plane. To address the challenge of meeting three design goals, three key techniques are presented. The programmable run-to-completion accelerators are developed for flexible inference. To further improve performance, we design a scalable inference engine which completes low-latency and low-cost inference for the mouse flows, and perform complex NNs with high-accuracy for the elephant flows. Finally, raw-bytes-based NNs are introduced, which help to achieve unawareness. We prototype Kaleidoscope on both FPGA and ASIC library. In evaluation on six NNs models, Kaleidoscope reaches 256-352 ns inference latency and 100 Gbps throughput with negligible influence on the data-plane. The on-board tested NNs perform state-of-the-art accuracy among other NN-driven IDP, exhibiting the the significant impact of flexibility on enhancing traffic analysis accuracy.
Authors: Arjun Ramesh Kaushik, Sunil Rufus R P, Nalini Ratha
Abstract: The increasing prevalence of AI-generated content alongside human-written text underscores the need for reliable discrimination methods. To address this challenge, we propose a novel framework with textual embeddings from Pre-trained Language Models (PLMs) to distinguish AI-generated and human-authored text. Our approach utilizes Embedding Fusion to integrate semantic information from multiple Language Models, harnessing their complementary strengths to enhance performance. Through extensive evaluation across publicly available diverse datasets, our proposed approach demonstrates strong performance, achieving classification accuracy greater than 96% and a Matthews Correlation Coefficient (MCC) greater than 0.93. This evaluation is conducted on a balanced dataset of texts generated from five well-known Large Language Models (LLMs), highlighting the effectiveness and robustness of our novel methodology.
Authors: Johann Brehmer, V\'ictor Bres\'o, Pim de Haan, Tilman Plehn, Huilin Qu, Jonas Spinner, Jesse Thaler
Abstract: We show that the Lorentz-Equivariant Geometric Algebra Transformer (L-GATr) yields state-of-the-art performance for a wide range of machine learning tasks at the Large Hadron Collider. L-GATr represents data in a geometric algebra over space-time and is equivariant under Lorentz transformations. The underlying architecture is a versatile and scalable transformer, which is able to break symmetries if needed. We demonstrate the power of L-GATr for amplitude regression and jet classification, and then benchmark it as the first Lorentz-equivariant generative network. For all three LHC tasks, we find significant improvements over previous architectures.
Authors: Shiwei Sun, Giovanni S. Alberti
Abstract: We consider the inverse problem consisting of the reconstruction of an inclusion $B$ contained in a bounded domain $\Omega\subset\mathbb{R}^d$ from a single pair of Cauchy data $(u|_{\partial\Omega},\partial_\nu u|_{\partial\Omega})$, where $\Delta u=0$ in $\Omega\setminus\overline B$ and $u=0$ on $\partial B$. We show that the reconstruction algorithm based on the range test, a domain sampling method, can be written as a neural network with a specific architecture. We propose to learn the weights of this network in the framework of supervised learning, and to combine it with a pre-trained classifier, with the purpose of distinguishing the inclusions based on their distance from the boundary. The numerical simulations show that this learned range test method provides accurate and stable reconstructions of polygonal inclusions. Furthermore, the results are superior to those obtained with the standard range test method (without learning) and with an end-to-end fully connected deep neural network, a purely data-driven method.
Authors: Anupreet Porwal, Abel Rodriguez
Abstract: This paper introduces Dirichlet process mixtures of block $g$ priors for model selection and prediction in linear models. These priors are extensions of traditional mixtures of $g$ priors that allow for differential shrinkage for various (data-selected) blocks of parameters while fully accounting for the predictors' correlation structure, providing a bridge between the literatures on model selection and continuous shrinkage priors. We show that Dirichlet process mixtures of block $g$ priors are consistent in various senses and, in particular, that they avoid the conditional Lindley ``paradox'' highlighted by Som et al.(2016). Further, we develop a Markov chain Monte Carlo algorithm for posterior inference that requires only minimal ad-hoc tuning. Finally, we investigate the empirical performance of the prior in various real and simulated datasets. In the presence of a small number of very large effects, Dirichlet process mixtures of block $g$ priors lead to higher power for detecting smaller but significant effects without only a minimal increase in the number of false discoveries.
Authors: Hairuo Hu, Haiyong Cong, Zhuyu Shao, Yubo Bi, Jinghao Liu
Abstract: In the context of firefighting and rescue operations, a cross-modal semantic segmentation model based on a single-chip millimeter-wave (mmWave) radar for indoor environmental perception is proposed and discussed. To efficiently obtain high-quality labels, an automatic label generation method utilizing LiDAR point clouds and occupancy grid maps is introduced. The proposed segmentation model is based on U-Net. A spatial attention module is incorporated, which enhanced the performance of the mode. The results demonstrate that cross-modal semantic segmentation provides a more intuitive and accurate representation of indoor environments. Unlike traditional methods, the model's segmentation performance is minimally affected by azimuth. Although performance declines with increasing distance, this can be mitigated by a well-designed model. Additionally, it was found that using raw ADC data as input is ineffective; compared to RA tensors, RD tensors are more suitable for the proposed model.
Authors: Sadaf Khan, Zhengyuan Shi, Ziyang Zheng, Min Li, Qiang Xu
Abstract: Circuit representation learning is increasingly pivotal in Electronic Design Automation (EDA), serving various downstream tasks with enhanced model efficiency and accuracy. One notable work, DeepSeq, has pioneered sequential circuit learning by encoding temporal correlations. However, it suffers from significant limitations including prolonged execution times and architectural inefficiencies. To address these issues, we introduce DeepSeq2, a novel framework that enhances the learning of sequential circuits, by innovatively mapping it into three distinct embedding spaces-structure, function, and sequential behavior-allowing for a more nuanced representation that captures the inherent complexities of circuit dynamics. By employing an efficient Directed Acyclic Graph Neural Network (DAG-GNN) that circumvents the recursive propagation used in DeepSeq, DeepSeq2 significantly reduces execution times and improves model scalability. Moreover, DeepSeq2 incorporates a unique supervision mechanism that captures transitioning behaviors within circuits more effectively. DeepSeq2 sets a new benchmark in sequential circuit representation learning, outperforming prior works in power estimation and reliability analysis.
Authors: Jongmin Lee, Minsu Cho
Abstract: Determining the 3D orientations of an object in an image, known as single-image pose estimation, is a crucial task in 3D vision applications. Existing methods typically learn 3D rotations parametrized in the spatial domain using Euler angles or quaternions, but these representations often introduce discontinuities and singularities. SO(3)-equivariant networks enable the structured capture of pose patterns with data-efficient learning, but the parametrizations in spatial domain are incompatible with their architecture, particularly spherical CNNs, which operate in the frequency domain to enhance computational efficiency. To overcome these issues, we propose a frequency-domain approach that directly predicts Wigner-D coefficients for 3D rotation regression, aligning with the operations of spherical CNNs. Our SO(3)-equivariant pose harmonics predictor overcomes the limitations of spatial parameterizations, ensuring consistent pose estimation under arbitrary rotations. Trained with a frequency-domain regression loss, our method achieves state-of-the-art results on benchmarks such as ModelNet10-SO(3) and PASCAL3D+, with significant improvements in accuracy, robustness, and data efficiency.
Authors: Sourav Modak, Anthony Stein
Abstract: In automated crop protection tasks such as weed control, disease diagnosis, and pest monitoring, deep learning has demonstrated significant potential. However, these advanced models rely heavily on high-quality, diverse datasets, often limited and costly in agricultural settings. Traditional data augmentation can increase dataset volume but usually lacks the real-world variability needed for robust training. This study presents a new approach for generating synthetic images to improve deep learning-based object detection models for intelligent weed control. Our GenAI-based image generation pipeline integrates the Segment Anything Model (SAM) for zero-shot domain adaptation with a text-to-image Stable Diffusion Model, enabling the creation of synthetic images that capture diverse real-world conditions. We evaluate these synthetic datasets using lightweight YOLO models, measuring data efficiency with mAP50 and mAP50-95 scores across varying proportions of real and synthetic data. Notably, YOLO models trained on datasets with 10% synthetic and 90% real images generally demonstrate superior mAP50 and mAP50-95 scores compared to those trained solely on real images. This approach not only reduces dependence on extensive real-world datasets but also enhances predictive performance. The integration of this approach opens opportunities for achieving continual self-improvement of perception modules in intelligent technical systems.
Authors: Gianluca Mancusi, Mattia Bernardi, Aniello Panariello, Angelo Porrello, Rita Cucchiara, Simone Calderara
Abstract: End-to-end transformer-based trackers have achieved remarkable performance on most human-related datasets. However, training these trackers in heterogeneous scenarios poses significant challenges, including negative interference - where the model learns conflicting scene-specific parameters - and limited domain generalization, which often necessitates expensive fine-tuning to adapt the models to new domains. In response to these challenges, we introduce Parameter-efficient Scenario-specific Tracking Architecture (PASTA), a novel framework that combines Parameter-Efficient Fine-Tuning (PEFT) and Modular Deep Learning (MDL). Specifically, we define key scenario attributes (e.g, camera-viewpoint, lighting condition) and train specialized PEFT modules for each attribute. These expert modules are combined in parameter space, enabling systematic generalization to new domains without increasing inference time. Extensive experiments on MOTSynth, along with zero-shot evaluations on MOT17 and PersonPath22 demonstrate that a neural tracker built from carefully selected modules surpasses its monolithic counterpart. We release models and code.
Authors: Fran\c{c}ois Charton, Jordan S. Ellenberg, Adam Zsolt Wagner, Geordie Williamson
Abstract: We introduce PatternBoost, a flexible method for finding interesting constructions in mathematics. Our algorithm alternates between two phases. In the first ``local'' phase, a classical search algorithm is used to produce many desirable constructions. In the second ``global'' phase, a transformer neural network is trained on the best such constructions. Samples from the trained transformer are then used as seeds for the first phase, and the process is repeated. We give a detailed introduction to this technique, and discuss the results of its application to several problems in extremal combinatorics. The performance of PatternBoost varies across different problems, but there are many situations where its performance is quite impressive. Using our technique, we find the best known solutions to several long-standing problems, including the construction of a counterexample to a conjecture that had remained open for 30 years.
Authors: Luiz F. O. Chamon, Mohammad Reza Karimi, Anna Korba
Abstract: This work considers the problem of sampling from a probability distribution known up to a normalization constant while satisfying a set of statistical constraints specified by the expected values of general nonlinear functions. This problem finds applications in, e.g., Bayesian inference, where it can constrain moments to evaluate counterfactual scenarios or enforce desiderata such as prediction fairness. Methods developed to handle support constraints, such as those based on mirror maps, barriers, and penalties, are not suited for this task. This work therefore relies on gradient descent-ascent dynamics in Wasserstein space to put forward a discrete-time primal-dual Langevin Monte Carlo algorithm (PD-LMC) that simultaneously constrains the target distribution and samples from it. We analyze the convergence of PD-LMC under standard assumptions on the target distribution and constraints, namely (strong) convexity and log-Sobolev inequalities. To do so, we bring classical optimization arguments for saddle-point algorithms to the geometry of Wasserstein space. We illustrate the relevance and effectiveness of PD-LMC in several applications.
Authors: Bruno Mendes (Department of Informatics Engineering), Pedro F. Souto (Department of Informatics Engineering, CISTER Research Centre), Pedro C. Diniz (CISTER Research Centre)
Abstract: Adaptive Mixed-Criticality (AMC) is a fixed-priority preemptive scheduling algorithm for mixed-criticality hard real-time systems. It dominates many other scheduling algorithms for mixed-criticality systems, but does so at the cost of occasionally dropping jobs of less important/critical tasks, when low-priority jobs overrun their time budgets. In this paper we enhance AMC with a deep reinforcement learning (DRL) approach based on a Deep-Q Network. The DRL agent is trained off-line, and at run-time adjusts the low-criticality budgets of tasks to avoid budget overruns, while ensuring that no job misses its deadline if it does not overrun its budget. We have implemented and evaluated this approach by simulating realistic workloads from the automotive domain. The results show that the agent is able to reduce budget overruns by at least up to 50%, even when the budget of each task is chosen based on sampling the distribution of its execution time. To the best of our knowledge, this is the first use of DRL in AMC reported in the literature.
Authors: Zhili Feng, Tanya Marwah, Lester Mackey, David Alvarez-Melis, Nicolo Fusi
Abstract: Modern large language models use a fixed tokenizer to effectively compress text drawn from a source domain. However, applying the same tokenizer to a new target domain often leads to inferior compression, more costly inference, and reduced semantic alignment. To address this deficiency, we introduce Sparse Sinkhorn Token Translation (S2T2). S2T2 trains a tailored tokenizer for the target domain and learns to translate between target and source tokens, enabling more effective reuse of the pre-trained next-source-token predictor. In our experiments with finetuned English language models, S2T2 improves both the perplexity and the compression of out-of-domain protein sequences, outperforming direct finetuning with either the source or target tokenizer. In addition, we find that token translations learned for smaller, less expensive models can be directly transferred to larger, more powerful models to reap the benefits of S2T2 at lower cost.
Authors: Matthew C. Bendel, Rizwan Ahmad, Philip Schniter
Abstract: In ill-posed imaging inverse problems, there can exist many hypotheses that fit both the observed measurements and prior knowledge of the true image. Rather than returning just one hypothesis of that image, posterior samplers aim to explore the full solution space by generating many probable hypotheses, which can later be used to quantify uncertainty or construct recoveries that appropriately navigate the perception/distortion trade-off. In this work, we propose a fast and accurate posterior-sampling conditional generative adversarial network (cGAN) that, through a novel form of regularization, aims for correctness in the posterior mean as well as the trace and K principal components of the posterior covariance matrix. Numerical experiments demonstrate that our method outperforms contemporary cGANs and diffusion models in imaging inverse problems like denoising, large-scale inpainting, and accelerated MRI recovery. The code for our model can be found here: https://github.com/matt-bendel/pcaGAN.
Authors: Sara Ketabi, Matthias W. Wagner, Cynthia Hawkins, Uri Tabori, Birgit Betina Ertl-Wagner, Farzad Khalvati
Abstract: Despite the promising performance of convolutional neural networks (CNNs) in brain tumor diagnosis from magnetic resonance imaging (MRI), their integration into the clinical workflow has been limited. That is mainly due to the fact that the features contributing to a model's prediction are unclear to radiologists and hence, clinically irrelevant, i.e., lack of explainability. As the invaluable sources of radiologists' knowledge and expertise, radiology reports can be integrated with MRI in a contrastive learning (CL) framework, enabling learning from image-report associations, to improve CNN explainability. In this work, we train a multimodal CL architecture on 3D brain MRI scans and radiology reports to learn informative MRI representations. Furthermore, we integrate tumor location, salient to several brain tumor analysis tasks, into this framework to improve its generalizability. We then apply the learnt image representations to improve explainability and performance of genetic marker classification of pediatric Low-grade Glioma, the most prevalent brain tumor in children, as a downstream task. Our results indicate a Dice score of 31.1% between the model's attention maps and manual tumor segmentation (as an explainability measure) with test classification performance of 87.7%, significantly outperforming the baselines. These enhancements can build trust in our model among radiologists, facilitating its integration into clinical practices for more efficient tumor diagnosis.
Authors: R\'emi Bardenet, Subhroshekhar Ghosh, Hugo Simon-Onfroy, Hoang-Son Tran
Abstract: Determinantal point processes (DPPs) are random configurations of points with tunable negative dependence. Because sampling is tractable, DPPs are natural candidates for subsampling tasks, such as minibatch selection or coreset construction. A \emph{coreset} is a subset of a (large) training set, such that minimizing an empirical loss averaged over the coreset is a controlled replacement for the intractable minimization of the original empirical loss. Typically, the control takes the form of a guarantee that the average loss over the coreset approximates the total loss uniformly across the parameter space. Recent work has provided significant empirical support in favor of using DPPs to build randomized coresets, coupled with interesting theoretical results that are suggestive but leave some key questions unanswered. In particular, the central question of whether the cardinality of a DPP-based coreset is fundamentally smaller than one based on independent sampling remained open. In this paper, we answer this question in the affirmative, demonstrating that \emph{DPPs can provably outperform independently drawn coresets}. In this vein, we contribute a conceptual understanding of coreset loss as a \emph{linear statistic} of the (random) coreset. We leverage this structural observation to connect the coresets problem to a more general problem of concentration phenomena for linear statistics of DPPs, wherein we obtain \emph{effective concentration inequalities that extend well-beyond the state-of-the-art}, encompassing general non-projection, even non-symmetric kernels. The latter have been recently shown to be of interest in machine learning beyond coresets, but come with a limited theoretical toolbox, to the extension of which our result contributes. Finally, we are also able to address the coresets problem for vector-valued objective functions, a novelty in the coresets literature.
Authors: Vladimir Billig
Abstract: An efficient algorithm, Apriori_Goal, is proposed for constructing association rules for a relational database with a given classification. The algorithm's features are related to the specifics of the database and the method of encoding its records. The algorithm proposes five criteria that characterize the quality of the rules being constructed. Different criteria are also proposed for filtering the sets used when constructing association rules. The proposed method of encoding records allows for an efficient implementation of the basic operation underlying the computation of rule characteristics. The algorithm works with a relational database, where the columns can be of different types, both continuous and discrete. Among the columns, a target discrete column is distinguished, which defines the classification of the records. This allows the original database to be divided into $n$ subsets according to the number of categories of the target parameter. A classical example of such databases is medical databases, where the target parameter is the diagnosis established by doctors. A preprocessor, which is an important part of the algorithm, converts the properties of the objects represented by the columns of the original database into binary properties and encodes each record as a single integer. In addition to saving memory, the proposed format allows the complete preservation of information about the binary properties representing the original record. More importantly, the computationally intensive operations on records, required for calculating rule characteristics, are performed almost instantly in this format using a pair of logical operations on integers.
Authors: Anna Bonnet, Maxime Sangnier
Abstract: This paper addresses nonparametric estimation of nonlinear multivariate Hawkes processes, where the interaction functions are assumed to lie in a reproducing kernel Hilbert space (RKHS). Motivated by applications in neuroscience, the model allows complex interaction functions, in order to express exciting and inhibiting effects, but also a combination of both (which is particularly interesting to model the refractory period of neurons), and considers in return that conditional intensities are rectified by the ReLU function. The latter feature incurs several methodological challenges, for which workarounds are proposed in this paper. In particular, it is shown that a representer theorem can be obtained for approximated versions of the log-likelihood and the least-squares criteria. Based on it, we propose an estimation method, that relies on two simple approximations (of the ReLU function and of the integral operator). We provide an approximation bound, justifying the negligible statistical effect of these approximations. Numerical results on synthetic data confirm this fact as well as the good asymptotic behavior of the proposed estimator. It also shows that our method achieves a better performance compared to related nonparametric estimation techniques and suits neuronal applications.
Authors: Huancheng Chen, Jingtao Li, Nidham Gazagnadou, Weiming Zhuang, Chen Chen, Lingjuan Lyu
Abstract: In the era of foundation models, we revisit continual learning~(CL), which aims to enable vision transformers (ViTs) to learn new tasks over time. However, as the scale of these models increases, catastrophic forgetting remains a persistent challenge, particularly in the presence of significant domain shifts across tasks. Recent studies highlight a crossover between CL techniques and parameter-efficient fine-tuning (PEFT), which focuses on fine-tuning only a small set of trainable parameters to adapt to downstream tasks, such as low-rank adaptation (LoRA). While LoRA achieves faster convergence and requires fewer trainable parameters, it has seldom been explored in the context of continual learning. To address this gap, we propose a novel PEFT-CL method called Dual Low-Rank Adaptation (DualLoRA), which introduces both an orthogonal LoRA adapter and a residual LoRA adapter parallel to pre-trained weights in each layer. These components are orchestrated by a dynamic memory mechanism to strike a balance between stability and plasticity. The orthogonal LoRA adapter's parameters are updated in an orthogonal subspace of previous tasks to mitigate catastrophic forgetting, while the residual LoRA adapter's parameters are updated in the residual subspace spanned by task-specific bases without interaction across tasks, offering complementary capabilities for fine-tuning new tasks. On ViT-based models, we demonstrate that DualLoRA offers significant advantages in accuracy, inference speed, and memory efficiency over existing CL methods across multiple benchmarks.
Authors: Zeyuan Ma, Hongshu Guo, Yue-Jiao Gong, Jun Zhang, Kay Chen Tan
Abstract: In this survey, we introduce Meta-Black-Box-Optimization (MetaBBO) as an emerging avenue within the Evolutionary Computation (EC) community, which incorporates Meta-learning approaches to assist automated algorithm design. Despite the success of MetaBBO, the current literature provides insufficient summaries of its key aspects and lacks practical guidance for implementation. To bridge this gap, we offer a comprehensive review of recent advances in MetaBBO, providing an in-depth examination of its key developments. We begin with a unified definition of the MetaBBO paradigm, followed by a systematic taxonomy of various algorithm design tasks, including algorithm selection, algorithm configuration, solution manipulation, and algorithm generation. Further, we conceptually summarize different learning methodologies behind current MetaBBO works, including reinforcement learning, supervised learning, neuroevolution, and in-context learning with Large Language Models. A comprehensive evaluation of the latest representative MetaBBO methods is then carried out, alongside an experimental analysis of their optimization performance, computational efficiency, and generalization ability. Based on the evaluation results, we meticulously identify a set of core designs that enhance the generalization and learning effectiveness of MetaBBO. Finally, we outline the vision for the field by providing insight into the latest trends and potential future directions. Relevant literature will be continuously collected and updated at https://github.com/GMC-DRL/Awesome-MetaBBO.
Authors: Yuyan Zhang, Derya Soydaner, Fatemeh Behrad, Lisa Ko{\ss}mann, Johan Wagemans
Abstract: Deep neural networks perform well in object recognition, but do they perceive objects like humans? This study investigates the Gestalt principle of closure in convolutional neural networks. We propose a protocol to identify closure and conduct experiments using simple visual stimuli with progressively removed edge sections. We evaluate well-known networks on their ability to classify incomplete polygons. Our findings reveal a performance degradation as the edge removal percentage increases, indicating that current models heavily rely on complete edge information for accurate classification. The data used in our study is available on Github.
Authors: Jincen Jiang, Qianyu Zhou, Yuhang Li, Xinkui Zhao, Meili Wang, Lizhuang Ma, Jian Chang, Jian Jun Zhang, Xuequan Lu
Abstract: In this paper, we present PCoTTA, an innovative, pioneering framework for Continual Test-Time Adaptation (CoTTA) in multi-task point cloud understanding, enhancing the model's transferability towards the continually changing target domain. We introduce a multi-task setting for PCoTTA, which is practical and realistic, handling multiple tasks within one unified model during the continual adaptation. Our PCoTTA involves three key components: automatic prototype mixture (APM), Gaussian Splatted feature shifting (GSFS), and contrastive prototype repulsion (CPR). Firstly, APM is designed to automatically mix the source prototypes with the learnable prototypes with a similarity balancing factor, avoiding catastrophic forgetting. Then, GSFS dynamically shifts the testing sample toward the source domain, mitigating error accumulation in an online manner. In addition, CPR is proposed to pull the nearest learnable prototype close to the testing feature and push it away from other prototypes, making each prototype distinguishable during the adaptation. Experimental comparisons lead to a new benchmark, demonstrating PCoTTA's superiority in boosting the model's transferability towards the continually changing target domain.
Authors: Hah Min Lew, Sahng-Min Yoo, Hyunwoo Kang, Gyeong-Moon Park
Abstract: We introduce an industrial Head Blending pipeline for the task of seamlessly integrating an actor's head onto a target body in digital content creation. The key challenge stems from discrepancies in head shape and hair structure, which lead to unnatural boundaries and blending artifacts. Existing methods treat foreground and background as a single task, resulting in suboptimal blending quality. To address this problem, we propose CHANGER, a novel pipeline that decouples background integration from foreground blending. By utilizing chroma keying for artifact-free background generation and introducing Head shape and long Hair augmentation ($H^2$ augmentation) to simulate a wide range of head shapes and hair styles, CHANGER improves generalization on innumerable various real-world cases. Furthermore, our Foreground Predictive Attention Transformer (FPAT) module enhances foreground blending by predicting and focusing on key head and body regions. Quantitative and qualitative evaluations on benchmark datasets demonstrate that our CHANGER outperforms state-of-the-art methods, delivering high-fidelity, industrial-grade results.
Authors: Sho Yokoi, Han Bao, Hiroto Kurita, Hidetoshi Shimodaira
Abstract: The word embedding space in neural models is skewed, and correcting this can improve task performance. We point out that most approaches for modeling, correcting, and measuring the symmetry of an embedding space implicitly assume that the word frequencies are uniform; in reality, word frequencies follow a highly non-uniform distribution, known as Zipf's law. Surprisingly, simply performing PCA whitening weighted by the empirical word frequency that follows Zipf's law significantly improves task performance, surpassing established baselines. From a theoretical perspective, both our approach and existing methods can be clearly categorized: word representations are distributed according to an exponential family with either uniform or Zipfian base measures. By adopting the latter approach, we can naturally emphasize informative low-frequency words in terms of their vector norm, which becomes evident from the information-geometric perspective, and in terms of the loss functions for imbalanced classification. Additionally, our theory corroborates that popular natural language processing methods, such as skip-gram negative sampling, WhiteningBERT, and headless language models, work well just because their word embeddings encode the empirical word frequency into the underlying probabilistic model.
Authors: Srikumar Sastry, Subash Khanal, Aayush Dhakal, Adeel Ahmad, Nathan Jacobs
Abstract: We present TaxaBind, a unified embedding space for characterizing any species of interest. TaxaBind is a multimodal embedding space across six modalities: ground-level images of species, geographic location, satellite image, text, audio, and environmental features, useful for solving ecological problems. To learn this joint embedding space, we leverage ground-level images of species as a binding modality. We propose multimodal patching, a technique for effectively distilling the knowledge from various modalities into the binding modality. We construct two large datasets for pretraining: iSatNat with species images and satellite images, and iSoundNat with species images and audio. Additionally, we introduce TaxaBench-8k, a diverse multimodal dataset with six paired modalities for evaluating deep learning models on ecological tasks. Experiments with TaxaBind demonstrate its strong zero-shot and emergent capabilities on a range of tasks including species classification, cross-model retrieval, and audio classification. The datasets and models are made available at https://github.com/mvrl/TaxaBind.
Authors: Sara Oblak, Despoina Paschalidou, Sanja Fidler, Matan Atzmon
Abstract: Reconstructing dynamic scenes from image inputs is a fundamental computer vision task with many downstream applications. Despite recent advancements, existing approaches still struggle to achieve high-quality reconstructions from unseen viewpoints and timestamps. This work introduces the ReMatching framework, designed to improve generalization quality by incorporating deformation priors into dynamic reconstruction models. Our approach advocates for velocity-field-based priors, for which we suggest a matching procedure that can seamlessly supplement existing dynamic reconstruction pipelines. The framework is highly adaptable and can be applied to various dynamic representations. Moreover, it supports integrating multiple types of model priors and enables combining simpler ones to create more complex classes. Our evaluations on popular benchmarks involving both synthetic and real-world dynamic scenes demonstrate a clear improvement in reconstruction accuracy of current state-of-the-art models.
Authors: Nourhan Bayasi, Jamil Fayyad, Ghassan Hamarneh, Rafeef Garbi, Homayoun Najjaran
Abstract: Simplicity bias poses a significant challenge in neural networks, often leading models to favor simpler solutions and inadvertently learn decision rules influenced by spurious correlations. This results in biased models with diminished generalizability. While many current approaches depend on human supervision, obtaining annotations for various bias attributes is often impractical. To address this, we introduce Debiasify, a novel self-distillation approach that requires no prior knowledge about the nature of biases. Our method leverages a new distillation loss to transfer knowledge within the network, from deeper layers containing complex, highly-predictive features to shallower layers with simpler, attribute-conditioned features in an unsupervised manner. This enables Debiasify to learn robust, debiased representations that generalize effectively across diverse biases and datasets, improving both worst-group performance and overall accuracy. Extensive experiments on computer vision and medical imaging benchmarks demonstrate the effectiveness of our approach, significantly outperforming previous unsupervised debiasing methods (e.g., a 10.13% improvement in worst-group accuracy for Wavy Hair classification in CelebA) and achieving comparable or superior performance to supervised approaches. Our code is publicly available at the following link: Debiasify.
Authors: Shreyash Arya, Sukrut Rao, Moritz B\"ohle, Bernt Schiele
Abstract: B-cos Networks have been shown to be effective for obtaining highly human interpretable explanations of model decisions by architecturally enforcing stronger alignment between inputs and weight. B-cos variants of convolutional networks (CNNs) and vision transformers (ViTs), which primarily replace linear layers with B-cos transformations, perform competitively to their respective standard variants while also yielding explanations that are faithful by design. However, it has so far been necessary to train these models from scratch, which is increasingly infeasible in the era of large, pre-trained foundation models. In this work, inspired by the architectural similarities in standard DNNs and B-cos networks, we propose 'B-cosification', a novel approach to transform existing pre-trained models to become inherently interpretable. We perform a thorough study of design choices to perform this conversion, both for convolutional neural networks and vision transformers. We find that B-cosification can yield models that are on par with B-cos models trained from scratch in terms of interpretability, while often outperforming them in terms of classification performance at a fraction of the training cost. Subsequently, we apply B-cosification to a pretrained CLIP model, and show that, even with limited data and compute cost, we obtain a B-cosified version that is highly interpretable and competitive on zero shot performance across a variety of datasets. We release our code and pre-trained model weights at https://github.com/shrebox/B-cosification.
Authors: Mohammad Feizabadi, Arman Hosseini, Zakaria Yahouni
Abstract: In smart manufacturing, scheduling autonomous internal logistic vehicles is crucial for optimizing operational efficiency. This paper proposes a multi-agent deep Q-network (MADQN) with a layer-based communication channel (LBCC) to address this challenge. The main goals are to minimize total job tardiness, reduce the number of tardy jobs, and lower vehicle energy consumption. The method is evaluated against nine well-known scheduling heuristics, demonstrating its effectiveness in handling dynamic job shop behaviors like job arrivals and workstation unavailabilities. The approach also proves scalable, maintaining performance across different layouts and larger problem instances, highlighting the robustness and adaptability of MADQN with LBCC in smart manufacturing.
Authors: Mohammed Alsubeihi, Arthur Jessop, Ben Moseley, Cl\'audio P. Fonte, Ashwin Kumar Rajagopalan
Abstract: Population balance equation (PBE) models have potential to automate many engineering processes with far-reaching implications. In the pharmaceutical sector, crystallization model-based design can contribute to shortening excessive drug development timelines. Even so, two major barriers, typical of most transport equations, not just PBEs, have limited this potential. Notably, the time taken to compute a solution to these models with representative accuracy is frequently limiting. Likewise, the model construction process is often tedious and wastes valuable time, owing to the reliance on human expertise to guess constituent models from empirical data. Hybrid models promise to overcome both barriers through tight integration of neural networks with physical PBE models. Towards eliminating experimental guesswork, hybrid models facilitate determining physical relationships from data, also known as 'discovering physics'. Here, we aim to prepare for planned Scientific Machine Learning (SciML) integration through a contemporary implementation of an existing PBE algorithm, one with computational efficiency and differentiability at the forefront. To accomplish this, we utilized JAX, a cutting-edge library for accelerated computing. We showcase the speed benefits of this modern take on PBE modelling by benchmarking our solver to others we prepared using older, more widespread software. Primarily among these software tools is the ubiquitous NumPy, where we show JAX achieves up to 300x relative acceleration in PBE simulations. Our solver is also fully differentiable, which we demonstrate is the only feasible option for integrating learnable data-driven models at scale. We show that differentiability can be 40x faster for optimizing larger models than conventional approaches, which represents the key to neural network integration for physics discovery in later work.
Authors: Yiwen Ding, Zhiheng Xi, Wei He, Zhuoyuan Li, Yitao Zhai, Xiaowei Shi, Xunliang Cai, Tao Gui, Qi Zhang, Xuanjing Huang
Abstract: Self-improvement methods enable large language models (LLMs) to generate solutions themselves and iteratively train on filtered, high-quality rationales. This process proves effective and reduces the reliance on human supervision in LLMs' reasoning, but the performance soon plateaus. We delve into the process and find that models tend to over-sample on easy queries and under-sample on queries they have yet to master. As iterations proceed, this imbalance in sampling is exacerbated, leading to a long-tail distribution where solutions to difficult queries almost diminish. This phenomenon limits the performance gain of self-improving models. A straightforward solution is brute-force sampling to balance the distribution, which significantly raises computational costs. In this paper, we introduce Guided Self-Improvement (GSI), a strategy aimed at improving the efficiency of sampling challenging heavy-tailed data. It leverages Socratic-style guidance signals to help LLM reasoning with complex queries, reducing the exploration effort and minimizing computational overhead. Experiments on four models across diverse mathematical tasks show that GSI strikes a balance between performance and efficiency, while also being effective on held-out tasks.
Authors: Sadhika Malladi, Kaifeng Lyu, Abhishek Panigrahi, Sanjeev Arora
Abstract: Approximating Stochastic Gradient Descent (SGD) as a Stochastic Differential Equation (SDE) has allowed researchers to enjoy the benefits of studying a continuous optimization trajectory while carefully preserving the stochasticity of SGD. Analogous study of adaptive gradient methods, such as RMSprop and Adam, has been challenging because there were no rigorously proven SDE approximations for these methods. This paper derives the SDE approximations for RMSprop and Adam, giving theoretical guarantees of their correctness as well as experimental validation of their applicability to common large-scaling vision and language settings. A key practical result is the derivation of a $\textit{square root scaling rule}$ to adjust the optimization hyperparameters of RMSprop and Adam when changing batch size, and its empirical validation in deep learning settings.
Authors: Xiwei Zhang, Tao Li, Xiaozheng Fu
Abstract: We study the decentralized online regularized linear regression algorithm over random time-varying graphs. At each time step, every node runs an online estimation algorithm consisting of an innovation term processing its own new measurement, a consensus term taking a weighted sum of estimations of its own and its neighbors with additive and multiplicative communication noises and a regularization term preventing over-fitting. It is not required that the regression matrices and graphs satisfy special statistical assumptions such as mutual independence, spatio-temporal independence or stationarity. We develop the nonnegative supermartingale inequality of the estimation error, and prove that the estimations of all nodes converge to the unknown true parameter vector almost surely if the algorithm gains, graphs and regression matrices jointly satisfy the sample path spatio-temporal persistence of excitation condition. Especially, this condition holds by choosing appropriate algorithm gains if the graphs are uniformly conditionally jointly connected and conditionally balanced, and the regression models of all nodes are uniformly conditionally spatio-temporally jointly observable, under which the algorithm converges in mean square and almost surely. In addition, we prove that the regret upper bound is $O(T^{1-\tau}\ln T)$, where $\tau\in (0.5,1)$ is a constant depending on the algorithm gains.
Authors: Diana Petrescu, Arsany Guirguis, Do Le Quoc, Javier Picorel, Rachid Guerraoui, Florin Dinu
Abstract: Storage disaggregation underlies today's cloud and is naturally complemented by pushing down some computation to storage, thus mitigating the potential network bottleneck between the storage and compute tiers. We show how ML training benefits from storage pushdowns by focusing on transfer learning (TL), the widespread technique that democratizes ML by reusing existing knowledge on related tasks. We propose HAPI, a new TL processing system centered around two complementary techniques that address challenges introduced by disaggregation. First, applications must carefully balance execution across tiers for performance. HAPI judiciously splits the TL computation during the feature extraction phase yielding pushdowns that not only improve network time but also improve total TL training time by overlapping the execution of consecutive training iterations across tiers. Second, operators want resource efficiency from the storage-side computational resources. HAPI employs storage-side batch size adaptation allowing increased storage-side pushdown concurrency without affecting training accuracy. HAPI yields up to 2.5x training speed-up while choosing in 86.8% of cases the best performing split point or one that is at most 5% off from the best.
Authors: Xiaoli Wei, Xiang Yu
Abstract: This paper studies the q-learning, recently coined as the continuous time counterpart of Q-learning by Jia and Zhou (2023), for continuous time Mckean-Vlasov control problems in the setting of entropy-regularized reinforcement learning. In contrast to the single agent's control problem in Jia and Zhou (2023), the mean-field interaction of agents renders the definition of the q-function more subtle, for which we reveal that two distinct q-functions naturally arise: (i) the integrated q-function (denoted by $q$) as the first-order approximation of the integrated Q-function introduced in Gu, Guo, Wei and Xu (2023), which can be learnt by a weak martingale condition involving test policies; and (ii) the essential q-function (denoted by $q_e$) that is employed in the policy improvement iterations. We show that two q-functions are related via an integral representation under all test policies. Based on the weak martingale condition and our proposed searching method of test policies, some model-free learning algorithms are devised. In two examples, one in LQ control framework and one beyond LQ control framework, we can obtain the exact parameterization of the optimal value function and q-functions and illustrate our algorithms with simulation experiments.
Authors: Tiago da Silva, Eliezer Silva, Ant\'onio G\'ois, Dominik Heider, Samuel Kaski, Diego Mesquita, Ad\`ele Ribeiro
Abstract: Structure learning is the crux of causal inference. Notably, causal discovery (CD) algorithms are brittle when data is scarce, possibly inferring imprecise causal relations that contradict expert knowledge -- especially when considering latent confounders. To aggravate the issue, most CD methods do not provide uncertainty estimates, making it hard for users to interpret results and improve the inference process. Surprisingly, while CD is a human-centered affair, no works have focused on building methods that both 1) output uncertainty estimates that can be verified by experts and 2) interact with those experts to iteratively refine CD. To solve these issues, we start by proposing to sample (causal) ancestral graphs proportionally to a belief distribution based on a score function, such as the Bayesian information criterion (BIC), using generative flow networks. Then, we leverage the diversity in candidate graphs and introduce an optimal experimental design to iteratively probe the expert about the relations among variables, effectively reducing the uncertainty of our belief over ancestral graphs. Finally, we update our samples to incorporate human feedback via importance sampling. Importantly, our method does not require causal sufficiency (i.e., unobserved confounders may exist). Experiments with synthetic observational data show that our method can accurately sample from distributions over ancestral graphs and that we can greatly improve inference quality with human aid.
Authors: Samuel Lippl, Jack W. Lindsey
Abstract: Neural networks are often trained on multiple tasks, either simultaneously (multi-task learning, MTL) or sequentially (pretraining and subsequent finetuning, PT+FT). In particular, it is common practice to pretrain neural networks on a large auxiliary task before finetuning on a downstream task with fewer samples. Despite the prevalence of this approach, the inductive biases that arise from learning multiple tasks are poorly characterized. In this work, we address this gap. We describe novel implicit regularization penalties associated with MTL and PT+FT in diagonal linear networks and single-hidden-layer ReLU networks. These penalties indicate that MTL and PT+FT induce the network to reuse features in different ways. 1) Both MTL and PT+FT exhibit biases towards feature reuse between tasks, and towards sparsity in the set of learned features. We show a "conservation law" that implies a direct tradeoff between these two biases. 2) PT+FT exhibits a novel "nested feature selection" regime, not described by either the "lazy" or "rich" regimes identified in prior work, which biases it to rely on a sparse subset of the features learned during pretraining. This regime is much narrower for MTL. 3) PT+FT (but not MTL) in ReLU networks benefits from features that are correlated between the auxiliary and main task. We confirm these findings empirically with teacher-student models, and introduce a technique -- weight rescaling following pretraining -- that can elicit the nested feature selection regime. Finally, we validate our theory in deep neural networks trained on image classification. We find that weight rescaling improves performance when it causes models to display signatures of nested feature selection. Our results suggest that nested feature selection may be an important inductive bias for finetuning neural networks.
Authors: Ruifeng Ren, Yong Liu
Abstract: Pre-trained large language models based on Transformers have demonstrated remarkable in-context learning (ICL) abilities. With just a few demonstration examples, the models can implement new tasks without any parameter updates. However, it is still an open question to understand the mechanism of ICL. In this paper, we attempt to explore the ICL process in Transformers through a lens of representation learning. Initially, leveraging kernel methods, we figure out a dual model for one softmax attention layer. The ICL inference process of the attention layer aligns with the training procedure of its dual model, generating token representation predictions that are equivalent to the dual model's test outputs. We delve into the training process of this dual model from a representation learning standpoint and further derive a generalization error bound related to the quantity of demonstration tokens. Subsequently, we extend our theoretical conclusions to more complicated scenarios, including one Transformer layer and multiple attention layers. Furthermore, drawing inspiration from existing representation learning methods especially contrastive learning, we propose potential modifications for the attention layer. Finally, experiments are designed to support our findings.
Authors: Katharina Limbeck, Rayna Andreeva, Rik Sarkar, Bastian Rieck
Abstract: The magnitude of a metric space is a novel invariant that provides a measure of the 'effective size' of a space across multiple scales, while also capturing numerous geometrical properties, such as curvature, density, or entropy. We develop a family of magnitude-based measures of the intrinsic diversity of latent representations, formalising a novel notion of dissimilarity between magnitude functions of finite metric spaces. Our measures are provably stable under perturbations of the data, can be efficiently calculated, and enable a rigorous multi-scale characterisation and comparison of latent representations. We show their utility and superior performance across different domains and tasks, including (i) the automated estimation of diversity, (ii) the detection of mode collapse, and (iii) the evaluation of generative models for text, image, and graph data.
Authors: Jeongwhan Choi, Hyowon Wi, Jayoung Kim, Yehjin Shin, Kookjin Lee, Nathaniel Trask, Noseong Park
Abstract: Transformers, renowned for their self-attention mechanism, have achieved state-of-the-art performance across various tasks in natural language processing, computer vision, time-series modeling, etc. However, one of the challenges with deep Transformer models is the oversmoothing problem, where representations across layers converge to indistinguishable values, leading to significant performance degradation. We interpret the original self-attention as a simple graph filter and redesign it from a graph signal processing (GSP) perspective. We propose a graph-filter-based self-attention (GFSA) to learn a general yet effective one, whose complexity, however, is slightly larger than that of the original self-attention mechanism. We demonstrate that GFSA improves the performance of Transformers in various fields, including computer vision, natural language processing, graph-level tasks, speech recognition, and code classification.
Authors: V\'ictor Bucarey, Sophia Calder\'on, Gonzalo Mu\~noz, Frederic Semet
Abstract: Dealing with uncertainty in optimization parameters is an important and longstanding challenge. Typically, uncertain parameters are predicted accurately, and then a deterministic optimization problem is solved. However, the decisions produced by this so-called \emph{predict-then-optimize} procedure can be highly sensitive to uncertain parameters. In this work, we contribute to recent efforts in producing \emph{decision-focused} predictions, i.e., to build predictive models that are constructed with the goal of minimizing a \emph{regret} measure on the decisions taken with them. We begin by formulating the exact expected regret minimization as a pessimistic bilevel optimization model. Then, we establish NP-completeness of this problem, even in a heavily restricted case. Using duality arguments, we reformulate it as a non-convex quadratic optimization problem. Finally, we show various computational techniques to achieve tractability. We report extensive computational results on shortest-path instances with uncertain cost vectors. Our results indicate that our approach can improve training performance over the approach of Elmachtoub and Grigas (2022), a state-of-the-art method for decision-focused learning.
Authors: Tankred Saanum, Peter Dayan, Eric Schulz
Abstract: To solve control problems via model-based reasoning or planning, an agent needs to know how its actions affect the state of the world. The actions an agent has at its disposal often change the state of the environment in systematic ways. However, existing techniques for world modelling do not guarantee that the effect of actions are represented in such systematic ways. We introduce the Parsimonious Latent Space Model (PLSM), a world model that regularizes the latent dynamics to make the effect of the agent's actions more predictable. Our approach minimizes the mutual information between latent states and the change that an action produces in the agent's latent state, in turn minimizing the dependence the state has on the dynamics. This makes the world model softly state-invariant. We combine PLSM with different model classes used for i) future latent state prediction, ii) planning, and iii) model-free reinforcement learning. We find that our regularization improves accuracy, generalization, and performance in downstream tasks, highlighting the importance of systematic treatment of actions in world models.
Authors: Sichao Li, Xin Wang, Amanda Barnard
Abstract: Machine learning methods have been remarkably successful in material science, providing novel scientific insights, guiding future laboratory experiments, and accelerating materials discovery. Despite the promising performance of these models, understanding the decisions they make is also essential to ensure the scientific value of their outcomes. However, there is a recent and ongoing debate about the diversity of explanations, which potentially leads to scientific inconsistency. This Perspective explores the sources and implications of these diverse explanations in ML applications for physical sciences. Through three case studies in materials science and molecular property prediction, we examine how different models, explanation methods, levels of feature attribution, and stakeholder needs can result in varying interpretations of ML outputs. Our analysis underscores the importance of considering multiple perspectives when interpreting ML models in scientific contexts and highlights the critical need for scientists to maintain control over the interpretation process, balancing data-driven insights with domain expertise to meet specific scientific needs. By fostering a comprehensive understanding of these inconsistencies, we aim to contribute to the responsible integration of eXplainable Artificial Intelligence (XAI) into physical sciences and improve the trustworthiness of ML applications in scientific discovery.
Authors: Anna Varbella, Kenza Amara, Blazhe Gjorgiev, Mennatallah El-Assady, Giovanni Sansavini
Abstract: Power grids are critical infrastructures of paramount importance to modern society and, therefore, engineered to operate under diverse conditions and failures. The ongoing energy transition poses new challenges for the decision-makers and system operators. Therefore, developing grid analysis algorithms is important for supporting reliable operations. These key tools include power flow analysis and system security analysis, both needed for effective operational and strategic planning. The literature review shows a growing trend of machine learning (ML) models that perform these analyses effectively. In particular, Graph Neural Networks (GNNs) stand out in such applications because of the graph-based structure of power grids. However, there is a lack of publicly available graph datasets for training and benchmarking ML models in electrical power grid applications. First, we present PowerGraph, which comprises GNN-tailored datasets for i) power flows, ii) optimal power flows, and iii) cascading failure analyses of power grids. Second, we provide ground-truth explanations for the cascading failure analysis. Finally, we perform a complete benchmarking of GNN methods for node-level and graph-level tasks and explainability. Overall, PowerGraph is a multifaceted GNN dataset for diverse tasks that includes power flow and fault scenarios with real-world explanations, providing a valuable resource for developing improved GNN models for node-level, graph-level tasks and explainability methods in power system modeling. The dataset is available at https://figshare.com/articles/dataset/PowerGraph/22820534 and the code at https://github.com/PowerGraph-Datasets.
URLs: https://figshare.com/articles/dataset/PowerGraph/22820534, https://github.com/PowerGraph-Datasets.
Authors: Elaine Lau, Stephen Zhewen Lu, Ling Pan, Doina Precup, Emmanuel Bengio
Abstract: Generative Flow Networks (GFlowNets; GFNs) are a family of energy-based generative methods for combinatorial objects, capable of generating diverse and high-utility samples. However, consistently biasing GFNs towards producing high-utility samples is non-trivial. In this work, we leverage connections between GFNs and reinforcement learning (RL) and propose to combine the GFN policy with an action-value estimate, $Q$, to create greedier sampling policies which can be controlled by a mixing parameter. We show that several variants of the proposed method, QGFN, are able to improve on the number of high-reward samples generated in a variety of tasks without sacrificing diversity.
Authors: Isaac Grosof, Siva Theja Maguluri, R. Srikant
Abstract: A wide variety of queueing systems can be naturally modeled as infinite-state Markov Decision Processes (MDPs). In the reinforcement learning (RL) context, a variety of algorithms have been developed to learn and optimize these MDPs. At the heart of many popular policy-gradient based learning algorithms, such as natural actor-critic, TRPO, and PPO, lies the Natural Policy Gradient (NPG) policy optimization algorithm. Convergence results for these RL algorithms rest on convergence results for the NPG algorithm. However, all existing results on the convergence of the NPG algorithm are limited to finite-state settings. We study a general class of queueing MDPs, and prove a $O(1/\sqrt{T})$ convergence rate for the NPG algorithm, if the NPG algorithm is initialized with the MaxWeight policy. This is the first convergence rate bound for the NPG algorithm for a general class of infinite-state average-reward MDPs. Moreover, our result applies to a beyond the queueing setting to any countably-infinite MDP satisfying certain mild structural assumptions, given a sufficiently good initial policy. Key to our result are state-dependent bounds on the relative value function achieved by the iterate policies of the NPG algorithm.
Authors: Maohao Shen, J. Jon Ryu, Soumya Ghosh, Yuheng Bu, Prasanna Sattigeri, Subhro Das, Gregory W. Wornell
Abstract: This paper questions the effectiveness of a modern predictive uncertainty quantification approach, called \emph{evidential deep learning} (EDL), in which a single neural network model is trained to learn a meta distribution over the predictive distribution by minimizing a specific objective function. Despite their perceived strong empirical performance on downstream tasks, a line of recent studies by Bengs et al. identify limitations of the existing methods to conclude their learned epistemic uncertainties are unreliable, e.g., in that they are non-vanishing even with infinite data. Building on and sharpening such analysis, we 1) provide a sharper understanding of the asymptotic behavior of a wide class of EDL methods by unifying various objective functions; 2) reveal that the EDL methods can be better interpreted as an out-of-distribution detection algorithm based on energy-based-models; and 3) conduct extensive ablation studies to better assess their empirical effectiveness with real-world datasets. Through all these analyses, we conclude that even when EDL methods are empirically effective on downstream tasks, this occurs despite their poor uncertainty quantification capabilities. Our investigation suggests that incorporating model uncertainty can help EDL methods faithfully quantify uncertainties and further improve performance on representative downstream tasks, albeit at the cost of additional computational complexity.
Authors: Hannes Nilsson, Rikard Johansson, Niklas {\AA}kerblom, Morteza Haghir Chehreghani
Abstract: We propose a new framework for contextual multi-armed bandits based on tree ensembles. Our framework adapts two widely used bandit methods, Upper Confidence Bound and Thompson Sampling, for both standard and combinatorial settings. As part of this framework, we propose a novel method of estimating the uncertainty in tree ensemble predictions. We further demonstrate the effectiveness of our framework via several experimental studies, employing XGBoost and random forests, two popular tree ensemble methods. Compared to state-of-the-art methods based on decision trees and neural networks, our methods exhibit superior performance in terms of both regret minimization and computational runtime, when applied to benchmark datasets and the real-world application of navigation over road networks.
Authors: Md Musfiqur Rahman, Matt Jordan, Murat Kocaoglu
Abstract: Causal inference from observational data plays critical role in many applications in trustworthy machine learning. While sound and complete algorithms exist to compute causal effects, many of them assume access to conditional likelihoods, which is difficult to estimate for high-dimensional (particularly image) data. Researchers have alleviated this issue by simulating causal relations with neural models. However, when we have high-dimensional variables in the causal graph along with some unobserved confounders, no existing work can effectively sample from the un/conditional interventional distributions. In this work, we show how to sample from any identifiable interventional distribution given an arbitrary causal graph through a sequence of push-forward computations of conditional generative models, such as diffusion models. Our proposed algorithm follows the recursive steps of the existing likelihood-based identification algorithms to train a set of feed-forward models, and connect them in a specific way to sample from the desired distribution. We conduct experiments on a Colored MNIST dataset having both the treatment ($X$) and the target variables ($Y$) as images and sample from $P(y|do(x))$. Our algorithm also enables us to conduct a causal analysis to evaluate spurious correlations among input features of generative models pre-trained on the CelebA dataset. Finally, we generate high-dimensional interventional samples from the MIMIC-CXR dataset involving text and image variables.
Authors: Yuchun Miao, Sen Zhang, Liang Ding, Rong Bao, Lefei Zhang, Dacheng Tao
Abstract: Despite the success of reinforcement learning from human feedback (RLHF) in aligning language models with human values, reward hacking, also termed reward overoptimization, remains a critical challenge. This issue primarily arises from reward misgeneralization, where reward models (RMs) compute reward using spurious features that are irrelevant to human preferences. In this work, we tackle this problem from an information-theoretic perspective and propose a framework for reward modeling, namely InfoRM, by introducing a variational information bottleneck objective to filter out irrelevant information. Notably, we further identify a correlation between overoptimization and outliers in the IB latent space of InfoRM, establishing it as a promising tool for detecting reward overoptimization. Inspired by this finding, we propose the Cluster Separation Index (CSI), which quantifies deviations in the IB latent space, as an indicator of reward overoptimization to facilitate the development of online mitigation strategies. Extensive experiments on a wide range of settings and RM scales (70M, 440M, 1.4B, and 7B) demonstrate the effectiveness of InfoRM. Further analyses reveal that InfoRM's overoptimization detection mechanism is not only effective but also robust across a broad range of datasets, signifying a notable advancement in the field of RLHF. The code will be released upon acceptance.
Authors: Lei Song, Chenxiao Gao, Ke Xue, Chenyang Wu, Dong Li, Jianye Hao, Zongzhang Zhang, Chao Qian
Abstract: Black-Box Optimization (BBO) has found successful applications in many fields of science and engineering. Recently, there has been a growing interest in meta-learning particular components of BBO algorithms to speed up optimization and get rid of tedious hand-crafted heuristics. As an extension, learning the entire algorithm from data requires the least labor from experts and can provide the most flexibility. In this paper, we propose RIBBO, a method to reinforce-learn a BBO algorithm from offline data in an end-to-end fashion. RIBBO employs expressive sequence models to learn the optimization histories produced by multiple behavior algorithms and tasks, leveraging the in-context learning ability of large models to extract task information and make decisions accordingly. Central to our method is to augment the optimization histories with \textit{regret-to-go} tokens, which are designed to represent the performance of an algorithm based on cumulative regret over the future part of the histories. The integration of regret-to-go tokens enables RIBBO to automatically generate sequences of query points that satisfy the user-desired regret, which is verified by its universally good empirical performance on diverse problems, including BBO benchmark functions, hyper-parameter optimization and robot control problems.
Authors: Yiyan Huang, Cheuk Hang Leung, Siyi Wang, Yijun Li, Qi Wu
Abstract: The growing demand for personalized decision-making has led to a surge of interest in estimating the Conditional Average Treatment Effect (CATE). Various types of CATE estimators have been developed with advancements in machine learning and causal inference. However, selecting the desirable CATE estimator through a conventional model validation procedure remains impractical due to the absence of counterfactual outcomes in observational data. Existing approaches for CATE estimator selection, such as plug-in and pseudo-outcome metrics, face two challenges. First, they must determine the metric form and the underlying machine learning models for fitting nuisance parameters (e.g., outcome function, propensity function, and plug-in learner). Second, they lack a specific focus on selecting a robust CATE estimator. To address these challenges, this paper introduces a Distributionally Robust Metric (DRM) for CATE estimator selection. The proposed DRM is nuisance-free, eliminating the need to fit models for nuisance parameters, and it effectively prioritizes the selection of a distributionally robust CATE estimator. The experimental results validate the effectiveness of the DRM method in selecting CATE estimators that are robust to the distribution shift incurred by covariate shift and hidden confounders.
Authors: Nicola Muca Cirone, Antonio Orvieto, Benjamin Walker, Cristopher Salvi, Terry Lyons
Abstract: Structured state-space models (SSMs) such as S4, stemming from the seminal work of Gu et al., are gaining popularity as effective approaches for modeling sequential data. Deep SSMs demonstrate outstanding performance across a diverse set of domains, at a reduced training and inference cost compared to attention-based transformers. Recent developments show that if the linear recurrence powering SSMs allows for multiplicative interactions between inputs and hidden states (e.g. GateLoop, Mamba, GLA), then the resulting architecture can surpass in both in accuracy and efficiency attention-powered foundation models trained on text, at scales of billion parameters. In this paper, we give theoretical grounding to this recent finding using tools from Rough Path Theory: we show that when random linear recurrences are equipped with simple input-controlled transitions (selectivity mechanism), then the hidden state is provably a low-dimensional projection of a powerful mathematical object called the signature of the input -- capturing non-linear interactions between tokens at distinct timescales. Our theory not only motivates the success of modern selective state-space models such as Mamba but also provides a solid framework to understand the expressive power of future SSM variants.
Authors: Keying Kuang, Frances Dean, Jack B. Jedlicki, David Ouyang, Anthony Philippakis, David Sontag, Ahmed M. Alaa
Abstract: A digital twin is a virtual replica of a real-world physical phenomena that uses mathematical modeling to characterize and simulate its defining features. By constructing digital twins for disease processes, we can perform in-silico simulations that mimic patients' health conditions and counterfactual outcomes under hypothetical interventions in a virtual setting. This eliminates the need for invasive procedures or uncertain treatment decisions. In this paper, we propose a method to identify digital twin model parameters using only noninvasive patient health data. We approach the digital twin modeling as a composite inverse problem, and observe that its structure resembles pretraining and finetuning in self-supervised learning (SSL). Leveraging this, we introduce a physics-informed SSL algorithm that initially pretrains a neural network on the pretext task of learning a differentiable simulator of a physiological process. Subsequently, the model is trained to reconstruct physiological measurements from noninvasive modalities while being constrained by the physical equations learned in pretraining. We apply our method to identify digital twins of cardiac hemodynamics using noninvasive echocardiogram videos, and demonstrate its utility in unsupervised disease detection and in-silico clinical trials.
Authors: Thomas M. Sutter, Yang Meng, Andrea Agostini, Daphn\'e Chopard, Norbert Fortin, Julia E. Vogt, Bahbak Shahbaba, Stephan Mandt
Abstract: Variational Autoencoders for multimodal data hold promise for many tasks in data analysis, such as representation learning, conditional generation, and imputation. Current architectures either share the encoder output, decoder input, or both across modalities to learn a shared representation. Such architectures impose hard constraints on the model. In this work, we show that a better latent representation can be obtained by replacing these hard constraints with a soft constraint. We propose a new mixture-of-experts prior, softly guiding each modality's latent representation towards a shared aggregate posterior. This approach results in a superior latent representation and allows each encoding to preserve information better from its uncompressed original features. In extensive experiments on multiple benchmark datasets and two challenging real-world datasets, we show improved learned latent representations and imputation of missing data modalities compared to existing methods.
Authors: Gantavya Bhatt, Arnav Das, Jeff Bilmes
Abstract: Submodular functions, crucial for various applications, often lack practical learning methods for their acquisition. Seemingly unrelated, learning a scaling from oracles offering graded pairwise preferences (GPC) is underexplored, despite a rich history in psychometrics. In this paper, we introduce deep submodular peripteral networks (DSPNs), a novel parametric family of submodular functions, and methods for their training using a GPC-based strategy to connect and then tackle both of the above challenges. We introduce newly devised GPC-style ``peripteral'' loss which leverages numerically graded relationships between pairs of objects (sets in our case). Unlike traditional contrastive learning, or RHLF preference ranking, our method utilizes graded comparisons, extracting more nuanced information than just binary-outcome comparisons, and contrasts sets of any size (not just two). We also define a novel suite of automatic sampling strategies for training, including active-learning inspired submodular feedback. We demonstrate DSPNs' efficacy in learning submodularity from a costly target submodular function and demonstrate its superiority both for experimental design and online streaming applications.
Authors: Md Ashiqur Rahman, Robert Joseph George, Mogab Elleithy, Daniel Leibovici, Zongyi Li, Boris Bonev, Colin White, Julius Berner, Raymond A. Yeh, Jean Kossaifi, Kamyar Azizzadenesheli, Anima Anandkumar
Abstract: Existing neural operator architectures face challenges when solving multiphysics problems with coupled partial differential equations (PDEs) due to complex geometries, interactions between physical variables, and the limited amounts of high-resolution training data. To address these issues, we propose Codomain Attention Neural Operator (CoDA-NO), which tokenizes functions along the codomain or channel space, enabling self-supervised learning or pretraining of multiple PDE systems. Specifically, we extend positional encoding, self-attention, and normalization layers to function spaces. CoDA-NO can learn representations of different PDE systems with a single model. We evaluate CoDA-NO's potential as a backbone for learning multiphysics PDEs over multiple systems by considering few-shot learning settings. On complex downstream tasks with limited data, such as fluid flow simulations, fluid-structure interactions, and Rayleigh-B\'enard convection, we found CoDA-NO to outperform existing methods by over 36%.
Authors: Ang Bian, Wei Li, Hangjie Yuan, Chengrong Yu, Mang Wang, Zixiang Zhao, Aojun Lu, Pengliang Ji, Tao Feng
Abstract: Model generalization ability upon incrementally acquiring dynamically updating knowledge from sequentially arriving tasks is crucial to tackle the sensitivity-stability dilemma in Continual Learning (CL). Weight loss landscape sharpness minimization seeking for flat minima lying in neighborhoods with uniform low loss or smooth gradient is proven to be a strong training regime improving model generalization compared with loss minimization based optimizer like SGD. Yet only a few works have discussed this training regime for CL, proving that dedicated designed zeroth-order sharpness optimizer can improve CL performance. In this work, we propose a Continual Flatness (C-Flat) method featuring a flatter loss landscape tailored for CL. C-Flat could be easily called with only one line of code and is plug-and-play to any CL methods. A general framework of C-Flat applied to all CL categories and a thorough comparison with loss minima optimizer and flat minima based CL approaches is presented in this paper, showing that our method can boost CL performance in almost all cases. Code is available at https://github.com/WanNaa/C-Flat.
Authors: Adrian Mirza, Nawaf Alampara, Sreekanth Kunchapu, Marti\~no R\'ios-Garc\'ia, Benedict Emoekabu, Aswanth Krishnan, Tanya Gupta, Mara Schilling-Wilhelmi, Macjonathan Okereke, Anagha Aneesh, Amir Mohammad Elahi, Mehrdad Asgari, Juliane Eberhardt, Hani M. Elbeheiry, Mar\'ia Victoria Gil, Maximilian Greiner, Caroline T. Holick, Christina Glaubitz, Tim Hoffmann, Abdelrahman Ibrahim, Lea C. Klepsch, Yannik K\"oster, Fabian Alexander Kreth, Jakob Meyer, Santiago Miret, Jan Matthias Peschel, Michael Ringleb, Nicole Roesner, Johanna Schreiber, Ulrich S. Schubert, Leanne M. Stafast, Dinga Wonanke, Michael Pieler, Philippe Schwaller, Kevin Maik Jablonka
Abstract: Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the chemical capabilities of LLMs, which would be required to improve models and mitigate potential harm. Here, we introduce "ChemBench," an automated framework for evaluating the chemical knowledge and reasoning abilities of state-of-the-art LLMs against the expertise of chemists. We curated more than 2,700 question-answer pairs, evaluated leading open- and closed-source LLMs, and found that the best models outperformed the best human chemists in our study on average. However, the models struggle with some basic tasks and provide overconfident predictions. These findings reveal LLMs' impressive chemical capabilities while emphasizing the need for further research to improve their safety and usefulness. They also suggest adapting chemistry education and show the value of benchmarking frameworks for evaluating LLMs in specific domains.
Authors: Arjun Subramonian, Jian Kang, Yizhou Sun
Abstract: Graph Neural Networks (GNNs) often perform better for high-degree nodes than low-degree nodes on node classification tasks. This degree bias can reinforce social marginalization by, e.g., privileging celebrities and other high-degree actors in social networks during social and content recommendation. While researchers have proposed numerous hypotheses for why GNN degree bias occurs, we find via a survey of 38 degree bias papers that these hypotheses are often not rigorously validated, and can even be contradictory. Thus, we provide an analysis of the origins of degree bias in message-passing GNNs with different graph filters. We prove that high-degree test nodes tend to have a lower probability of misclassification regardless of how GNNs are trained. Moreover, we show that degree bias arises from a variety of factors that are associated with a node's degree (e.g., homophily of neighbors, diversity of neighbors). Furthermore, we show that during training, some GNNs may adjust their loss on low-degree nodes more slowly than on high-degree nodes; however, with sufficiently many epochs of training, message-passing GNNs can achieve their maximum possible training accuracy, which is not significantly limited by their expressive power. Throughout our analysis, we connect our findings to previously-proposed hypotheses for the origins of degree bias, supporting and unifying some while drawing doubt to others. We validate our theoretical findings on 8 common real-world networks, and based on our theoretical and empirical insights, describe a roadmap to alleviate degree bias.
Authors: Weilin Cai, Juyong Jiang, Le Qin, Junwei Cui, Sunghun Kim, Jiayi Huang
Abstract: Expert parallelism has been introduced as a strategy to distribute the computational workload of sparsely-gated mixture-of-experts (MoE) models across multiple computing devices, facilitating the execution of these increasingly large-scale models. However, the All-to-All communication intrinsic to expert parallelism constitutes a significant overhead, diminishing the MoE models' efficiency. Current optimization approaches offer some relief, yet they are constrained by the sequential interdependence of communication and computation operations. To address this limitation, we present a novel shortcut-connected MoE (ScMoE) architecture with an overlapping parallel strategy, which effectively decouples communication from its conventional sequence, allowing for a substantial overlap of 70% to 100% with computation. When compared with the prevalent top-2 MoE architecture, ScMoE demonstrates training speed improvements of 30% and 11%, and inference improvements of 40% and 15%, in our distributed environments with PCIe and NVLink hardware, respectively, where communication constitutes 60% and 15% of the total MoE time consumption. Building on the ScMoE architecture, we further implement an expert offloading strategy to facilitate memory-limited inference, optimizing latency through the overlap of expert migration. Additionally, extensive experiments and theoretical analyses indicate that ScMoE not only achieves comparable but in some instances surpasses the model quality of existing approaches.
Authors: Moshe Eliasof, Beatrice Bevilacqua, Carola-Bibiane Sch\"onlieb, Haggai Maron
Abstract: In recent years, significant efforts have been made to refine the design of Graph Neural Network (GNN) layers, aiming to overcome diverse challenges, such as limited expressive power and oversmoothing. Despite their widespread adoption, the incorporation of off-the-shelf normalization layers like BatchNorm or InstanceNorm within a GNN architecture may not effectively capture the unique characteristics of graph-structured data, potentially reducing the expressive power of the overall architecture. Moreover, existing graph-specific normalization layers often struggle to offer substantial and consistent benefits. In this paper, we propose GRANOLA, a novel graph-adaptive normalization layer. Unlike existing normalization layers, GRANOLA normalizes node features by adapting to the specific characteristics of the graph, particularly by generating expressive representations of its neighborhood structure, obtained by leveraging the propagation of Random Node Features (RNF) in the graph. We present theoretical results that support our design choices. Our extensive empirical evaluation of various graph benchmarks underscores the superior performance of GRANOLA over existing normalization techniques. Furthermore, GRANOLA emerges as the top-performing method among all baselines within the same time complexity of Message Passing Neural Networks (MPNNs).
Authors: Yihao Zhang, Zeming Wei, Jun Sun, Meng Sun
Abstract: Since the rapid development of Large Language Models (LLMs) has achieved remarkable success, understanding and rectifying their internal complex mechanisms has become an urgent issue. Recent research has attempted to interpret their behaviors through the lens of inner representation. However, developing practical and efficient methods for applying these representations for general and flexible model editing remains challenging. In this work, we explore how to leverage insights from representation engineering to guide the editing of LLMs by deploying a representation sensor as an editing oracle. We first identify the importance of a robust and reliable sensor during editing, then propose an Adversarial Representation Engineering (ARE) framework to provide a unified and interpretable approach for conceptual model editing without compromising baseline performance. Experiments on multiple tasks demonstrate the effectiveness of ARE in various model editing scenarios. Our code and data are available at https://github.com/Zhang-Yihao/Adversarial-Representation-Engineering.
URLs: https://github.com/Zhang-Yihao/Adversarial-Representation-Engineering.
Authors: Qingyang Zhang, Yake Wei, Zongbo Han, Huazhu Fu, Xi Peng, Cheng Deng, Qinghua Hu, Cai Xu, Jie Wen, Di Hu, Changqing Zhang
Abstract: Multimodal fusion focuses on integrating information from multiple modalities with the goal of more accurate prediction, which has achieved remarkable progress in a wide range of scenarios, including autonomous driving and medical diagnosis. However, the reliability of multimodal fusion remains largely unexplored especially under low-quality data settings. This paper surveys the common challenges and recent advances of multimodal fusion in the wild and presents them in a comprehensive taxonomy. From a data-centric view, we identify four main challenges that are faced by multimodal fusion on low-quality data, namely (1) noisy multimodal data that are contaminated with heterogeneous noises, (2) incomplete multimodal data that some modalities are missing, (3) imbalanced multimodal data that the qualities or properties of different modalities are significantly different and (4) quality-varying multimodal data that the quality of each modality dynamically changes with respect to different samples. This new taxonomy will enable researchers to understand the state of the field and identify several potential directions. We also provide discussion for the open problems in this field together with interesting future research directions.
Authors: Shenghe Zheng, Hongzhi Wang, Xianglong Liu
Abstract: Graph Neural Networks (GNNs) have shown great performance in various tasks, with the core idea of learning from data labels and aggregating messages within the neighborhood of nodes. However, the common challenges in graphs are twofold: insufficient accurate (high-quality) labels and limited neighbors for nodes, resulting in weak GNNs. Existing graph augmentation methods typically address only one of these challenges, often adding training costs or relying on oversimplified or knowledge-intensive strategies, limiting their generalization. To simultaneously address both challenges faced by graphs in a generalized way, we propose an elegant method called IntraMix. Considering the incompatibility of vanilla Mixup with the complex topology of graphs, IntraMix innovatively employs Mixup among inaccurate labeled data of the same class, generating high-quality labeled data at minimal cost. Additionally, it finds data with high confidence of being clustered into the same group as the generated data to serve as their neighbors, thereby enriching the neighborhoods of graphs. IntraMix efficiently tackles both issues faced by graphs and challenges the prior notion of the limited effectiveness of Mixup in node classification. IntraMix is a theoretically grounded plug-in-play method that can be readily applied to all GNNs. Extensive experiments demonstrate the effectiveness of IntraMix across various GNNs and datasets. Our code is available at: https://github.com/Zhengsh123/IntraMix.
Authors: Peng Sun, Yi Jiang, Tao Lin
Abstract: Data, the seminal opportunity and challenge in modern machine learning, currently constrains the scalability of representation learning and impedes the pace of model evolution. In this work, we investigate the efficiency properties of data from both optimization and generalization perspectives. Our theoretical and empirical analysis reveals an unexpected finding: for a given task, utilizing a publicly available, task- and architecture-agnostic model (referred to as the `prior model' in this paper) can effectively produce efficient data. Building on this insight, we propose the Representation Learning Accelerator (\algopt), which promotes the formation and utilization of efficient data, thereby accelerating representation learning. Utilizing a ResNet-18 pre-trained on CIFAR-10 as a prior model to inform ResNet-50 training on ImageNet-1K reduces computational costs by 50% while maintaining the same accuracy as the model trained with the original BYOL, which requires 100% cost. Our code is available at: \url{https://github.com/LINs-lab/ReLA}.
Authors: Sarah Alnegheimish, Linh Nguyen, Laure Berti-Equille, Kalyan Veeramachaneni
Abstract: Recent studies have shown the ability of large language models to perform a variety of tasks, including time series forecasting. The flexible nature of these models allows them to be used for many applications. In this paper, we present a novel study of large language models used for the challenging task of time series anomaly detection. This problem entails two aspects novel for LLMs: the need for the model to identify part of the input sequence (or multiple parts) as anomalous; and the need for it to work with time series data rather than the traditional text input. We introduce sigllm, a framework for time series anomaly detection using large language models. Our framework includes a time-series-to-text conversion module, as well as end-to-end pipelines that prompt language models to perform time series anomaly detection. We investigate two paradigms for testing the abilities of large language models to perform the detection task. First, we present a prompt-based detection method that directly asks a language model to indicate which elements of the input are anomalies. Second, we leverage the forecasting capability of a large language model to guide the anomaly detection process. We evaluated our framework on 11 datasets spanning various sources and 10 pipelines. We show that the forecasting method significantly outperformed the prompting method in all 11 datasets with respect to the F1 score. Moreover, while large language models are capable of finding anomalies, state-of-the-art deep learning models are still superior in performance, achieving results 30% better than large language models.
Authors: Abhinav Jain, Swarat Chaudhuri, Thomas Reps, Chris Jermaine
Abstract: Parameter-Efficient Fine-Tuning (PEFT) has become the standard for customising Foundation Models (FMs) to user-specific downstream tasks. However, typical PEFT methods require storing multiple task-specific adapters, creating scalability issues as these adapters must be housed and run at the FM server. Traditional prompt tuning offers a potential solution by customising them through task-specific input prefixes, but it under-performs compared to other PEFT methods like LoRA. To address this gap, we propose Low-Rank Prompt Adaptation (LoPA), a prompt-tuning-based approach that performs on par with state-of-the-art PEFT methods and full fine-tuning while being more parameter-efficient and not requiring a server-based adapter. LoPA generates soft prompts by balancing between sharing task-specific information across instances and customization for each instance. It uses a low-rank decomposition of the soft-prompt component encoded for each instance to achieve parameter efficiency. We provide a comprehensive evaluation on multiple natural language understanding and code generation and understanding tasks across a wide range of foundation models with varying sizes.
Authors: Sophie Xhonneux, Alessandro Sordoni, Stephan G\"unnemann, Gauthier Gidel, Leo Schwinn
Abstract: Large language models (LLMs) are vulnerable to adversarial attacks that can bypass their safety guardrails. In many domains, adversarial training has proven to be one of the most promising methods to reliably improve robustness against such attacks. Yet, in the context of LLMs, current methods for adversarial training are hindered by the high computational costs required to perform discrete adversarial attacks at each training iteration. We address this problem by instead calculating adversarial attacks in the continuous embedding space of the LLM, which is orders of magnitudes more efficient. We propose a fast adversarial training algorithm (C-AdvUL) composed of two losses: the first makes the model robust on continuous embedding attacks computed on an adversarial behaviour dataset; the second ensures the usefulness of the final model by fine-tuning on utility data. Moreover, we introduce C-AdvIPO, an adversarial variant of IPO that does not require utility data for adversarially robust alignment. Our empirical evaluation on five models from different families (Gemma, Phi3, Mistral, Zephyr, Llama2) and at different scales (2B, 3.8B, 7B) shows that both algorithms substantially enhance LLM robustness against discrete attacks (GCG, AutoDAN, PAIR), while maintaining utility. Our results demonstrate that robustness to continuous perturbations can extrapolate to discrete threat models. Thereby, we present a path toward scalable adversarial training algorithms for robustly aligning LLMs.
Authors: Runlin Lei, Yuwei Hu, Yuchen Ren, Zhewei Wei
Abstract: Graph Neural Networks (GNNs) excel across various applications but remain vulnerable to adversarial attacks, particularly Graph Injection Attacks (GIAs), which inject malicious nodes into the original graph and pose realistic threats. Text-attributed graphs (TAGs), where nodes are associated with textual features, are crucial due to their prevalence in real-world applications and are commonly used to evaluate these vulnerabilities. However, existing research only focuses on embedding-level GIAs, which inject node embeddings rather than actual textual content, limiting their applicability and simplifying detection. In this paper, we pioneer the exploration of GIAs at the text level, presenting three novel attack designs that inject textual content into the graph. Through theoretical and empirical analysis, we demonstrate that text interpretability, a factor previously overlooked at the embedding level, plays a crucial role in attack strength. Among the designs we investigate, the Word-frequency-based Text-level GIA (WTGIA) is particularly notable for its balance between performance and interpretability. Despite the success of WTGIA, we discover that defenders can easily enhance their defenses with customized text embedding methods or large language model (LLM)--based predictors. These insights underscore the necessity for further research into the potential and practical significance of text-level GIAs.
Authors: Chaoran Cheng, Jiahan Li, Jian Peng, Ge Liu
Abstract: We introduce Statistical Flow Matching (SFM), a novel and mathematically rigorous flow-matching framework on the manifold of parameterized probability measures inspired by the results from information geometry. We demonstrate the effectiveness of our method on the discrete generation problem by instantiating SFM on the manifold of categorical distributions whose geometric properties remain unexplored in previous discrete generative models. Utilizing the Fisher information metric, we equip the manifold with a Riemannian structure whose intrinsic geometries are effectively leveraged by following the shortest paths of geodesics. We develop an efficient training and sampling algorithm that overcomes numerical stability issues with a diffeomorphism between manifolds. Our distinctive geometric perspective of statistical manifolds allows us to apply optimal transport during training and interpret SFM as following the steepest direction of the natural gradient. Unlike previous models that rely on variational bounds for likelihood estimation, SFM enjoys the exact likelihood calculation for arbitrary probability measures. We manifest that SFM can learn more complex patterns on the statistical manifold where existing models often fail due to strong prior assumptions. Comprehensive experiments on real-world generative tasks ranging from image, text to biological domains further demonstrate that SFM achieves higher sampling quality and likelihood than other discrete diffusion or flow-based models.
Authors: Yuefeng Peng, Jaechul Roh, Subhransu Maji, Amir Houmansadr
Abstract: We introduce One-Shot Label-Only (OSLO) membership inference attacks (MIAs), which accurately infer a given sample's membership in a target model's training set with high precision using just \emph{a single query}, where the target model only returns the predicted hard label. This is in contrast to state-of-the-art label-only attacks which require $\sim6000$ queries, yet get attack precisions lower than OSLO's. OSLO leverages transfer-based black-box adversarial attacks. The core idea is that a member sample exhibits more resistance to adversarial perturbations than a non-member. We compare OSLO against state-of-the-art label-only attacks and demonstrate that, despite requiring only one query, our method significantly outperforms previous attacks in terms of precision and true positive rate (TPR) under the same false positive rates (FPR). For example, compared to previous label-only MIAs, OSLO achieves a TPR that is at least 7$\times$ higher under a 1\% FPR and at least 22$\times$ higher under a 0.1\% FPR on CIFAR100 for a ResNet18 model. We evaluated multiple defense mechanisms against OSLO.
Authors: Allen Nie, Yash Chandak, Christina J. Yuan, Anirudhan Badrinath, Yannis Flet-Berliac, Emma Brunskil
Abstract: Offline policy evaluation (OPE) allows us to evaluate and estimate a new sequential decision-making policy's performance by leveraging historical interaction data collected from other policies. Evaluating a new policy online without a confident estimate of its performance can lead to costly, unsafe, or hazardous outcomes, especially in education and healthcare. Several OPE estimators have been proposed in the last decade, many of which have hyperparameters and require training. Unfortunately, choosing the best OPE algorithm for each task and domain is still unclear. In this paper, we propose a new algorithm that adaptively blends a set of OPE estimators given a dataset without relying on an explicit selection using a statistical procedure. We prove that our estimator is consistent and satisfies several desirable properties for policy evaluation. Additionally, we demonstrate that when compared to alternative approaches, our estimator can be used to select higher-performing policies in healthcare and robotics. Our work contributes to improving ease of use for a general-purpose, estimator-agnostic, off-policy evaluation framework for offline RL.
Authors: Xinyi Wu, Amir Ajorlou, Yifei Wang, Stefanie Jegelka, Ali Jadbabaie
Abstract: Self-attention is the key mechanism of transformers, which are the essential building blocks of modern foundation models. Recent studies have shown that pure self-attention suffers from an increasing degree of rank collapse as depth increases, limiting model expressivity and further utilization of model depth. The existing literature on rank collapse, however, has mostly overlooked other critical components in transformers that may alleviate the rank collapse issue. In this paper, we provide a general analysis of rank collapse under self-attention, taking into account the effects of attention masks and layer normalization (LayerNorm). In particular, we find that although pure masked attention still suffers from exponential collapse to a rank one subspace, sparse or local masked attention can provably slow down the collapse rate. In the case of self-attention with LayerNorm, we first show that for certain classes of value matrices, collapse to a rank one subspace still happens exponentially. However, through construction of nontrivial counterexamples, we then establish that with proper choice of value matrices, a general class of sequences may not converge to a rank one subspace, and the self-attention dynamics with LayerNorm can simultaneously possess a rich set of equilibria with any possible rank between one and full. Our result refutes the previous hypothesis that LayerNorm plays no role in the rank collapse of self-attention and suggests that self-attention with LayerNorm constitutes a much more expressive, versatile nonlinear dynamical system than what was originally thought.
Authors: Arthur Juliani, Jordan T. Ash
Abstract: Continual learning with deep neural networks presents challenges distinct from both the fixed-dataset and convex continual learning regimes. One such challenge is plasticity loss, wherein a neural network trained in an online fashion displays a degraded ability to fit new tasks. This problem has been extensively studied in both supervised learning and off-policy reinforcement learning (RL), where a number of remedies have been proposed. Still, plasticity loss has received less attention in the on-policy deep RL setting. Here we perform an extensive set of experiments examining plasticity loss and a variety of mitigation methods in on-policy deep RL. We demonstrate that plasticity loss is pervasive under domain shift in this regime, and that a number of methods developed to resolve it in other settings fail, sometimes even performing worse than applying no intervention at all. In contrast, we find that a class of ``regenerative'' methods are able to consistently mitigate plasticity loss in a variety of contexts, including in gridworld tasks and more challenging environments like Montezuma's Revenge and ProcGen.
Authors: Tianyu Chen, Zhendong Wang, Mingyuan Zhou
Abstract: Offline reinforcement learning (RL) leverages pre-collected datasets to train optimal policies. Diffusion Q-Learning (DQL), introducing diffusion models as a powerful and expressive policy class, significantly boosts the performance of offline RL. However, its reliance on iterative denoising sampling to generate actions slows down both training and inference. While several recent attempts have tried to accelerate diffusion-QL, the improvement in training and/or inference speed often results in degraded performance. In this paper, we introduce a dual policy approach, Diffusion Trusted Q-Learning (DTQL), which comprises a diffusion policy for pure behavior cloning and a practical one-step policy. We bridge the two polices by a newly introduced diffusion trust region loss. The diffusion policy maintains expressiveness, while the trust region loss directs the one-step policy to explore freely and seek modes within the region defined by the diffusion policy. DTQL eliminates the need for iterative denoising sampling during both training and inference, making it remarkably computationally efficient. We evaluate its effectiveness and algorithmic characteristics against popular Kullback--Leibler divergence-based distillation methods in 2D bandit scenarios and gym tasks. We then show that DTQL could not only outperform other methods on the majority of the D4RL benchmark tasks but also demonstrate efficiency in training and inference speeds. The PyTorch implementation is available at https://github.com/TianyuCodings/Diffusion_Trusted_Q_Learning.
URLs: https://github.com/TianyuCodings/Diffusion_Trusted_Q_Learning.
Authors: Mingze Wang, Jinbo Wang, Haotian He, Zilin Wang, Guanhua Huang, Feiyu Xiong, Zhiyu Li, Weinan E, Lei Wu
Abstract: In this work, we propose an Implicit Regularization Enhancement (IRE) framework to accelerate the discovery of flat solutions in deep learning, thereby improving generalization and convergence. Specifically, IRE decouples the dynamics of flat and sharp directions, which boosts the sharpness reduction along flat directions while maintaining the training stability in sharp directions. We show that IRE can be practically incorporated with {\em generic base optimizers} without introducing significant computational overload. Experiments show that IRE consistently improves the generalization performance for image classification tasks across a variety of benchmark datasets (CIFAR-10/100, ImageNet) and models (ResNets and ViTs). Surprisingly, IRE also achieves a $2\times$ {\em speed-up} compared to AdamW in the pre-training of Llama models (of sizes ranging from 60M to 229M) on datasets including Wikitext-103, Minipile, and Openwebtext. Moreover, we provide theoretical guarantees, showing that IRE can substantially accelerate the convergence towards flat minima in Sharpness-aware Minimization (SAM).
Authors: Zhuo Chen, Rumen Dangovski, Charlotte Loh, Owen Dugan, Di Luo, Marin Solja\v{c}i\'c
Abstract: We propose Quantum-informed Tensor Adaptation (QuanTA), a novel, easy-to-implement, fine-tuning method with no inference overhead for large-scale pre-trained language models. By leveraging quantum-inspired methods derived from quantum circuit structures, QuanTA enables efficient high-rank fine-tuning, surpassing the limitations of Low-Rank Adaptation (LoRA)--low-rank approximation may fail for complicated downstream tasks. Our approach is theoretically supported by the universality theorem and the rank representation theorem to achieve efficient high-rank adaptations. Experiments demonstrate that QuanTA significantly enhances commonsense reasoning, arithmetic reasoning, and scalability compared to traditional methods. Furthermore, QuanTA shows superior performance with fewer trainable parameters compared to other approaches and can be designed to integrate with existing fine-tuning algorithms for further improvement, providing a scalable and efficient solution for fine-tuning large language models and advancing state-of-the-art in natural language processing.
Authors: Charlie B. Tan, In\'es Garc\'ia-Redondo, Qiquan Wang, Michael M. Bronstein, Anthea Monod
Abstract: Bounding and predicting the generalization gap of overparameterized neural networks remains a central open problem in theoretical machine learning. There is a recent and growing body of literature that proposes the framework of fractals to model optimization trajectories of neural networks, motivating generalization bounds and measures based on the fractal dimension of the trajectory. Notably, the persistent homology dimension has been proposed to correlate with the generalization gap. This paper performs an empirical evaluation of these persistent homology-based generalization measures, with an in-depth statistical analysis. Our study reveals confounding effects in the observed correlation between generalization and topological measures due to the variation of hyperparameters. We also observe that fractal dimension fails to predict generalization of models trained from poor initializations. We lastly reveal the intriguing manifestation of model-wise double descent in these topological generalization measures. Our work forms a basis for a deeper investigation of the causal relationships between fractal geometry, topological data analysis, and neural network optimization.
Authors: Dora Zhao, Morgan Klaus Scheuerman, Pooja Chitre, Jerone T. A. Andrews, Georgia Panagiotidou, Shawn Walker, Kathleen H. Pine, Alice Xiang
Abstract: Despite extensive efforts to create fairer machine learning (ML) datasets, there remains a limited understanding of the practical aspects of dataset curation. Drawing from interviews with 30 ML dataset curators, we present a comprehensive taxonomy of the challenges and trade-offs encountered throughout the dataset curation lifecycle. Our findings underscore overarching issues within the broader fairness landscape that impact data curation. We conclude with recommendations aimed at fostering systemic changes to better facilitate fair dataset curation practices.
Authors: Songlin Yang, Bailin Wang, Yu Zhang, Yikang Shen, Yoon Kim
Abstract: Transformers with linear attention (i.e., linear transformers) and state-space models have recently been suggested as a viable linear-time alternative to transformers with softmax attention. However, these models still underperform transformers especially on tasks that require in-context retrieval. While more expressive variants of linear transformers which replace the additive update in linear transformers with the delta rule (DeltaNet) have been found to be more effective at associative recall, existing algorithms for training such models do not parallelize over sequence length and are thus inefficient to train on modern hardware. This work describes a hardware-efficient algorithm for training linear transformers with the delta rule, which exploits a memory-efficient representation for computing products of Householder matrices. This algorithm allows us to scale up DeltaNet to standard language modeling settings. We train a 1.3B model for 100B tokens and find that it outperforms recent linear-time baselines such as Mamba and GLA in terms of perplexity and zero-shot performance on downstream tasks. We also experiment with two hybrid models which combine DeltaNet layers with (1) sliding-window attention layers every other layer or (2) two global attention layers, and find that these hybrids outperform strong transformer baselines.
Authors: Taewon Park, Hyun-Chul Kim, Minho Lee
Abstract: Neuro-symbolic neural networks have been extensively studied to integrate symbolic operations with neural networks, thereby improving systematic generalization. Specifically, Tensor Product Representation (TPR) framework enables neural networks to perform differentiable symbolic operations by encoding the symbolic structure of data within vector spaces. However, TPR-based neural networks often struggle to decompose unseen data into structured TPR representations, undermining their symbolic operations. To address this decomposition problem, we propose a Discrete Dictionary-based Decomposition (D3) layer designed to enhance the decomposition capabilities of TPR-based models. D3 employs discrete, learnable key-value dictionaries trained to capture symbolic features essential for decomposition operations. It leverages the prior knowledge acquired during training to generate structured TPR representations by mapping input data to pre-learned symbolic features within these dictionaries. D3 is a straightforward drop-in layer that can be seamlessly integrated into any TPR-based model without modifications. Our experimental results demonstrate that D3 significantly improves the systematic generalization of various TPR-based models while requiring fewer additional parameters. Notably, D3 outperforms baseline models on the synthetic task that demands the systematic decomposition of unseen combinatorial data.
Authors: Andrew Jesson, Nicolas Beltran-Velez, Quentin Chu, Sweta Karlekar, Jannik Kossen, Yarin Gal, John P. Cunningham, David Blei
Abstract: This paper presents a method for estimating the hallucination rate for in-context learning (ICL) with generative AI. In ICL, a conditional generative model (CGM) is prompted with a dataset and a prediction question and asked to generate a response. One interpretation of ICL assumes that the CGM computes the posterior predictive of an unknown Bayesian model, which implicitly defines a joint distribution over observable datasets and latent mechanisms. This joint distribution factorizes into two components: the model prior over mechanisms and the model likelihood of datasets given a mechanism. With this perspective, we define a hallucination as a generated response to the prediction question with low model likelihood given the mechanism. We develop a new method that takes an ICL problem and estimates the probability that a CGM will generate a hallucination. Our method only requires generating prediction questions and responses from the CGM and evaluating its response log probability. We empirically evaluate our method using large language models for synthetic regression and natural language ICL tasks.
Authors: Hengyi Wang, Shiwei Tan, Hao Wang
Abstract: Vision transformers (ViTs) have emerged as a significant area of focus, particularly for their capacity to be jointly trained with large language models and to serve as robust vision foundation models. Yet, the development of trustworthy explanation methods for ViTs has lagged, particularly in the context of post-hoc interpretations of ViT predictions. Existing sub-image selection approaches, such as feature-attribution and conceptual models, fall short in this regard. This paper proposes five desiderata for explaining ViTs -- faithfulness, stability, sparsity, multi-level structure, and parsimony -- and demonstrates the inadequacy of current methods in meeting these criteria comprehensively. We introduce a variational Bayesian explanation framework, dubbed ProbAbilistic Concept Explainers (PACE), which models the distributions of patch embeddings to provide trustworthy post-hoc conceptual explanations. Our qualitative analysis reveals the distributions of patch-level concepts, elucidating the effectiveness of ViTs by modeling the joint distribution of patch embeddings and ViT's predictions. Moreover, these patch-level explanations bridge the gap between image-level and dataset-level explanations, thus completing the multi-level structure of PACE. Through extensive experiments on both synthetic and real-world datasets, we demonstrate that PACE surpasses state-of-the-art methods in terms of the defined desiderata.
Authors: Massimiliano Lupo Pasini, Jong Youl Choi, Kshitij Mehta, Pei Zhang, David Rogers, Jonghyun Bae, Khaled Z. Ibrahim, Ashwin M. Aji, Karl W. Schulz, Jorda Polo, Prasanna Balaprakash
Abstract: We present our work on developing and training scalable, trustworthy, and energy-efficient predictive graph foundation models (GFMs) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the boundaries of graph neural network (GNN) computations in both training scale and data diversity. It abstracts over message passing algorithms, allowing both reproduction of and comparison across algorithmic innovations that define nearest-neighbor convolution in GNNs. This work discusses a series of optimizations that have allowed scaling up the GFMs training to tens of thousands of GPUs on datasets consisting of hundreds of millions of graphs. Our GFMs use multi-task learning (MTL) to simultaneously learn graph-level and node-level properties of atomistic structures, such as energy and atomic forces. Using over 154 million atomistic structures for training, we illustrate the performance of our approach along with the lessons learned on two state-of-the-art United States Department of Energy (US-DOE) supercomputers, namely the Perlmutter petascale system at the National Energy Research Scientific Computing Center and the Frontier exascale system at Oak Ridge Leadership Computing Facility. The HydraGNN architecture enables the GFM to achieve near-linear strong scaling performance using more than 2,000 GPUs on Perlmutter and 16,000 GPUs on Frontier.
Authors: Stefan K. Nielsen, Laziz U. Abdullaev, Rachel S. Y. Teo, Tan M. Nguyen
Abstract: Pairwise dot-product self-attention is key to the success of transformers that achieve state-of-the-art performance across a variety of applications in language and vision. This dot-product self-attention computes attention weights among the input tokens using Euclidean distance, which makes the model prone to representation collapse and vulnerable to contaminated samples. In this paper, we propose using a Mahalanobis distance metric for computing the attention weights to stretch the underlying feature space in directions of high contextual relevance. In particular, we define a hyper-ellipsoidal neighborhood around each query to increase the attention weights of the tokens lying in the contextually important directions. We term this novel class of attention Elliptical Attention. Our Elliptical Attention provides two benefits: 1) reducing representation collapse and 2) enhancing the model's robustness as Elliptical Attention pays more attention to contextually relevant information rather than focusing on some small subset of informative features. We empirically demonstrate the advantages of Elliptical Attention over the baseline dot-product attention and state-of-the-art attention methods on various practical tasks, including object classification, image segmentation, and language modeling across different data modalities.
Authors: Tianyu Fu, Haofeng Huang, Xuefei Ning, Genghan Zhang, Boju Chen, Tianqi Wu, Hongyi Wang, Zixiao Huang, Shiyao Li, Shengen Yan, Guohao Dai, Huazhong Yang, Yu Wang
Abstract: Sparse attention can effectively mitigate the significant memory and throughput demands of Large Language Models (LLMs) in long contexts. Existing methods typically employ a uniform sparse attention mask, applying the same sparse pattern across different attention heads and input lengths. However, this uniform approach fails to capture the diverse attention patterns inherent in LLMs, ignoring their distinct accuracy-latency trade-offs. To address this challenge, we propose the Mixture of Attention (MoA), which automatically tailors distinct sparse attention configurations to different heads and layers. MoA constructs and navigates a search space of various attention patterns and their scaling rules relative to input sequence lengths. It profiles the model, evaluates potential configurations, and pinpoints the optimal sparse attention compression plan. MoA adapts to varying input sizes, revealing that some attention heads expand their focus to accommodate longer sequences, while other heads consistently concentrate on fixed-length local contexts. Experiments show that MoA increases the effective context length by $3.9\times$ with the same average attention span, boosting retrieval accuracy by $1.5-7.1\times$ over the uniform-attention baseline across Vicuna-{7B,13B}, and Llama3-{8B,70B} models. Moreover, MoA narrows the capability gaps between sparse and dense models, reducing the maximum relative performance drop from $9\%-36\%$ to within $5\%$ across two long-context understanding benchmarks. MoA achieves a $1.2-1.4\times$ GPU memory reduction, boosting decode throughput by $6.6-8.2\times$ and $1.7-1.9\times$ compared to FlashAttention2 and vLLM, with minimal impact on performance. Our code is available at \url{https://github.com/thu-nics/MoA}.
Authors: Dmitry Shribak, Chen-Xiao Gao, Yitong Li, Chenjun Xiao, Bo Dai
Abstract: Diffusion-based models have achieved notable empirical successes in reinforcement learning (RL) due to their expressiveness in modeling complex distributions. Despite existing methods being promising, the key challenge of extending existing methods for broader real-world applications lies in the computational cost at inference time, i.e., sampling from a diffusion model is considerably slow as it often requires tens to hundreds of iterations to generate even one sample. To circumvent this issue, we propose to leverage the flexibility of diffusion models for RL from a representation learning perspective. In particular, by exploiting the connection between diffusion models and energy-based models, we develop Diffusion Spectral Representation (Diff-SR), a coherent algorithm framework that enables extracting sufficient representations for value functions in Markov decision processes (MDP) and partially observable Markov decision processes (POMDP). We further demonstrate how Diff-SR facilitates efficient policy optimization and practical algorithms while explicitly bypassing the difficulty and inference cost of sampling from the diffusion model. Finally, we provide comprehensive empirical studies to verify the benefits of Diff-SR in delivering robust and advantageous performance across various benchmarks with both fully and partially observable settings.
Authors: Jiahe Huang, Guandao Yang, Zichen Wang, Jeong Joon Park
Abstract: We introduce a general framework for solving partial differential equations (PDEs) using generative diffusion models. In particular, we focus on the scenarios where we do not have the full knowledge of the scene necessary to apply classical solvers. Most existing forward or inverse PDE approaches perform poorly when the observations on the data or the underlying coefficients are incomplete, which is a common assumption for real-world measurements. In this work, we propose DiffusionPDE that can simultaneously fill in the missing information and solve a PDE by modeling the joint distribution of the solution and coefficient spaces. We show that the learned generative priors lead to a versatile framework for accurately solving a wide range of PDEs under partial observation, significantly outperforming the state-of-the-art methods for both forward and inverse directions.
Authors: Jonas Ngnaw\'e, Sabyasachi Sahoo, Yann Pequignot, Fr\'ed\'eric Precioso, Christian Gagn\'e
Abstract: Despite extensive research on adversarial training strategies to improve robustness, the decisions of even the most robust deep learning models can still be quite sensitive to imperceptible perturbations, creating serious risks when deploying them for high-stakes real-world applications. While detecting such cases may be critical, evaluating a model's vulnerability at a per-instance level using adversarial attacks is computationally too intensive and unsuitable for real-time deployment scenarios. The input space margin is the exact score to detect non-robust samples and is intractable for deep neural networks. This paper introduces the concept of margin consistency -- a property that links the input space margins and the logit margins in robust models -- for efficient detection of vulnerable samples. First, we establish that margin consistency is a necessary and sufficient condition to use a model's logit margin as a score for identifying non-robust samples. Next, through comprehensive empirical analysis of various robustly trained models on CIFAR10 and CIFAR100 datasets, we show that they indicate high margin consistency with a strong correlation between their input space margins and the logit margins. Then, we show that we can effectively and confidently use the logit margin to detect brittle decisions with such models. Finally, we address cases where the model is not sufficiently margin-consistent by learning a pseudo-margin from the feature representation. Our findings highlight the potential of leveraging deep representations to assess adversarial vulnerability in deployment scenarios efficiently.
Authors: Xiaohang Tang, Afonso Marques, Parameswaran Kamalaruban, Ilija Bogunovic
Abstract: Decision Transformer (DT), as one of the representative Reinforcement Learning via Supervised Learning (RvS) methods, has achieved strong performance in offline learning tasks by leveraging the powerful Transformer architecture for sequential decision-making. However, in adversarial environments, these methods can be non-robust, since the return is dependent on the strategies of both the decision-maker and adversary. Training a probabilistic model conditioned on observed return to predict action can fail to generalize, as the trajectories that achieve a return in the dataset might have done so due to a suboptimal behavior adversary. To address this, we propose a worst-case-aware RvS algorithm, the Adversarially Robust Decision Transformer (ARDT), which learns and conditions the policy on in-sample minimax returns-to-go. ARDT aligns the target return with the worst-case return learned through minimax expectile regression, thereby enhancing robustness against powerful test-time adversaries. In experiments conducted on sequential games with full data coverage, ARDT can generate a maximin (Nash Equilibrium) strategy, the solution with the largest adversarial robustness. In large-scale sequential games and continuous adversarial RL environments with partial data coverage, ARDT demonstrates significantly superior robustness to powerful test-time adversaries and attains higher worst-case returns compared to contemporary DT methods.
Authors: Elvis Hsieh, Preston Fu, Jonathan Chen
Abstract: Language models (LMs) trained on web-scale datasets are largely successful due to their ability to memorize large amounts of training data, even if only present in a few examples. These capabilities are often desirable in evaluation on tasks such as question answering but raise questions about whether these models can exhibit genuine reasoning or succeed only at mimicking patterns from the training data. This distinction is particularly salient in forecasting tasks, where the answer is not present in the training data, and the model must reason to make logical deductions. We present Reasoning and Tools for Forecasting (RTF), a framework of reasoning-and-acting (ReAct) agents that can dynamically retrieve updated information and run numerical simulation with equipped tools. We evaluate our model with questions from competitive forecasting platforms and demonstrate that our method is competitive with and can outperform human predictions. This suggests that LMs, with the right tools, can indeed think and adapt like humans, offering valuable insights for real-world decision-making.
Authors: Yicheng Li, Qian Lin
Abstract: It is well known that eigenfunctions of a kernel play a crucial role in kernel regression. Through several examples, we demonstrate that even with the same set of eigenfunctions, the order of these functions significantly impacts regression outcomes. Simplifying the model by diagonalizing the kernel, we introduce an over-parameterized gradient descent in the realm of sequence model to capture the effects of various orders of a fixed set of eigen-functions. This method is designed to explore the impact of varying eigenfunction orders. Our theoretical results show that the over-parameterization gradient flow can adapt to the underlying structure of the signal and significantly outperform the vanilla gradient flow method. Moreover, we also demonstrate that deeper over-parameterization can further enhance the generalization capability of the model. These results not only provide a new perspective on the benefits of over-parameterization and but also offer insights into the adaptivity and generalization potential of neural networks beyond the kernel regime.
Authors: Guanwen Xie, Jingzehua Xu, Yiyuan Yang, Yimian Ding, Shuai Zhang
Abstract: Achieving the effective design and improvement of reward functions in reinforcement learning (RL) tasks with complex custom environments and multiple requirements presents considerable challenges. In this paper, we propose ERFSL, an efficient reward function searcher using LLMs, which enables LLMs to be effective white-box searchers and highlights their advanced semantic understanding capabilities. Specifically, we generate reward components for each numerically explicit user requirement and employ a reward critic to identify the correct code form. Then, LLMs assign weights to the reward components to balance their values and iteratively adjust the weights without ambiguity and redundant adjustments by flexibly adopting directional mutation and crossover strategies, similar to genetic algorithms, based on the context provided by the training log analyzer. We applied the framework to an underwater data collection RL task without direct human feedback or reward examples (zero-shot learning). The reward critic successfully corrects the reward code with only one feedback instance for each requirement, effectively preventing unrectifiable errors. The initialization of weights enables the acquisition of different reward functions within the Pareto solution set without the need for weight search. Even in cases where a weight is 500 times off, on average, only 5.2 iterations are needed to meet user requirements. The ERFSL also works well with most prompts utilizing GPT-4o mini, as we decompose the weight searching process to reduce the requirement for numerical and long-context understanding capabilities
Authors: Faezeh Faez, Raika Karimi, Yingxue Zhang, Xing Li, Lei Chen, Mingxuan Yuan, Mahdi Biparva
Abstract: Electronic Design Automation (EDA) is essential for IC design and has recently benefited from AI-based techniques to improve efficiency. Logic synthesis, a key EDA stage, transforms high-level hardware descriptions into optimized netlists. Recent research has employed machine learning to predict Quality of Results (QoR) for pairs of And-Inverter Graphs (AIGs) and synthesis recipes. However, the severe scarcity of data due to a very limited number of available AIGs results in overfitting, significantly hindering performance. Additionally, the complexity and large number of nodes in AIGs make plain GNNs less effective for learning expressive graph-level representations. To tackle these challenges, we propose MTLSO - a Multi-Task Learning approach for Logic Synthesis Optimization. On one hand, it maximizes the use of limited data by training the model across different tasks. This includes introducing an auxiliary task of binary multi-label graph classification alongside the primary regression task, allowing the model to benefit from diverse supervision sources. On the other hand, we employ a hierarchical graph representation learning strategy to improve the model's capacity for learning expressive graph-level representations of large AIGs, surpassing traditional plain GNNs. Extensive experiments across multiple datasets and against state-of-the-art baselines demonstrate the superiority of our method, achieving an average performance gain of 8.22\% for delay and 5.95\% for area.
Authors: Arya Grayeli, Atharva Sehgal, Omar Costilla-Reyes, Miles Cranmer, Swarat Chaudhuri
Abstract: We present a novel method for symbolic regression (SR), the task of searching for compact programmatic hypotheses that best explain a dataset. The problem is commonly solved using genetic algorithms; we show that we can enhance such methods by inducing a library of abstract textual concepts. Our algorithm, called LaSR, uses zero-shot queries to a large language model (LLM) to discover and evolve concepts occurring in known high-performing hypotheses. We discover new hypotheses using a mix of standard evolutionary steps and LLM-guided steps (obtained through zero-shot LLM queries) conditioned on discovered concepts. Once discovered, hypotheses are used in a new round of concept abstraction and evolution. We validate LaSR on the Feynman equations, a popular SR benchmark, as well as a set of synthetic tasks. On these benchmarks, LaSR substantially outperforms a variety of state-of-the-art SR approaches based on deep learning and evolutionary algorithms. Moreover, we show that LaSR can be used to discover a novel and powerful scaling law for LLMs.
Authors: Hoang V. Tran, Thieu N. Vo, Tho H. Tran, An T. Nguyen, Tan M. Nguyen
Abstract: Neural functional networks (NFNs) have recently gained significant attention due to their diverse applications, ranging from predicting network generalization and network editing to classifying implicit neural representation. Previous NFN designs often depend on permutation symmetries in neural networks' weights, which traditionally arise from the unordered arrangement of neurons in hidden layers. However, these designs do not take into account the weight scaling symmetries of $\ReLU$ networks, and the weight sign flipping symmetries of $\sin$ or $\Tanh$ networks. In this paper, we extend the study of the group action on the network weights from the group of permutation matrices to the group of monomial matrices by incorporating scaling/sign-flipping symmetries. Particularly, we encode these scaling/sign-flipping symmetries by designing our corresponding equivariant and invariant layers. We name our new family of NFNs the Monomial Matrix Group Equivariant Neural Functional Networks (Monomial-NFN). Because of the expansion of the symmetries, Monomial-NFN has much fewer independent trainable parameters compared to the baseline NFNs in the literature, thus enhancing the model's efficiency. Moreover, for fully connected and convolutional neural networks, we theoretically prove that all groups that leave these networks invariant while acting on their weight spaces are some subgroups of the monomial matrix group. We provide empirical evidence to demonstrate the advantages of our model over existing baselines, achieving competitive performance and efficiency.
Authors: Hong-fu Chou, Vu Nguyen Ha, Prabhu Thiruvasagam, Thanh-Dung Le, Geoffrey Eappen, Ti Ti Nguyen, Luis M. Garces-Socarras, Jorge L. Gonzalez-Rios, Juan Carlos Merlano-Duncan, Symeon Chatzinotas
Abstract: Earth Observation (EO) systems are crucial for cartography, disaster surveillance, and resource administration. Nonetheless, they encounter considerable obstacles in the processing and transmission of extensive data, especially in specialized domains such as precision agriculture and real-time disaster response. Earth observation satellites, outfitted with remote sensing technology, gather data from onboard sensors and IoT-enabled terrestrial objects, delivering important information remotely. Domain-adapted Large Language Models (LLMs) provide a solution by enabling the integration of raw and processed EO data. Through domain adaptation, LLMs improve the assimilation and analysis of many data sources, tackling the intricacies of specialized datasets in agriculture and disaster response. This data synthesis, directed by LLMs, enhances the precision and pertinence of conveyed information. This study provides a thorough examination of using semantic inference and deep learning for sophisticated EO systems. It presents an innovative architecture for semantic communication in EO satellite networks, designed to improve data transmission efficiency using semantic processing methodologies. Recent advancements in onboard processing technologies enable dependable, adaptable, and energy-efficient data management in orbit. These improvements guarantee reliable performance in adverse space circumstances using radiation-hardened and reconfigurable technology. Collectively, these advancements enable next-generation satellite missions with improved processing capabilities, crucial for operational flexibility and real-time decision-making in 6G satellite communication.
Authors: Jixuan Cui, Jun Li, Zhen Mei, Yiyang Ni, Wen Chen, Zengxiang Li
Abstract: The challenge of data scarcity hinders the application of deep learning in industrial surface defect classification (SDC), as it's difficult to collect and centralize sufficient training data from various entities in Industrial Internet of Things (IIoT) due to privacy concerns. Federated learning (FL) provides a solution by enabling collaborative global model training across clients while maintaining privacy. However, performance may suffer due to data heterogeneity-discrepancies in data distributions among clients. In this paper, we propose a novel personalized FL (PFL) approach, named Adversarial Federated Consensus Learning (AFedCL), for the challenge of data heterogeneity across different clients in SDC. First, we develop a dynamic consensus construction strategy to mitigate the performance degradation caused by data heterogeneity. Through adversarial training, local models from different clients utilize the global model as a bridge to achieve distribution alignment, alleviating the problem of global knowledge forgetting. Complementing this strategy, we propose a consensus-aware aggregation mechanism. It assigns aggregation weights to different clients based on their efficacy in global knowledge learning, thereby enhancing the global model's generalization capabilities. Finally, we design an adaptive feature fusion module to further enhance global knowledge utilization efficiency. Personalized fusion weights are gradually adjusted for each client to optimally balance global and local features. Compared with state-of-the-art FL methods like FedALA, the proposed AFedCL method achieves an accuracy increase of up to 5.67% on three SDC datasets.
Authors: Ying-Chun Lin, Jennifer Neville
Abstract: Graphs model complex relationships between entities, with nodes and edges capturing intricate connections. Node representation learning involves transforming nodes into low-dimensional embeddings. These embeddings are typically used as features for downstream tasks. Therefore, their quality has a significant impact on task performance. Existing approaches for node representation learning span (semi-)supervised, unsupervised, and self-supervised paradigms. In graph domains, (semi-)supervised learning often only optimizes models based on class labels, neglecting other abundant graph signals, which limits generalization. While self-supervised or unsupervised learning produces representations that better capture underlying graph signals, the usefulness of these captured signals for downstream target tasks can vary. To bridge this gap, we introduce Target-Aware Contrastive Learning (Target-aware CL) which aims to enhance target task performance by maximizing the mutual information between the target task and node representations with a self-supervised learning process. This is achieved through a sampling function, XGBoost Sampler (XGSampler), to sample proper positive examples for the proposed Target-Aware Contrastive Loss (XTCL). By minimizing XTCL, Target-aware CL increases the mutual information between the target task and node representations, such that model generalization is improved. Additionally, XGSampler enhances the interpretability of each signal by showing the weights for sampling the proper positive examples. We show experimentally that XTCL significantly improves the performance on two target tasks: node classification and link prediction tasks, compared to state-of-the-art models.
Authors: Alex Stein, Samuel Sharpe, Doron Bergman, Senthil Kumar, C. Bayan Bruss, John Dickerson, Tom Goldstein, Micah Goldblum
Abstract: Many real-world applications of tabular data involve using historic events to predict properties of new ones, for example whether a credit card transaction is fraudulent or what rating a customer will assign a product on a retail platform. Existing approaches to event prediction include costly, brittle, and application-dependent techniques such as time-aware positional embeddings, learned row and field encodings, and oversampling methods for addressing class imbalance. Moreover, these approaches often assume specific use-cases, for example that we know the labels of all historic events or that we only predict a pre-specified label and not the data's features themselves. In this work, we propose a simple but flexible baseline using standard autoregressive LLM-style transformers with elementary positional embeddings and a causal language modeling objective. Our baseline outperforms existing approaches across popular datasets and can be employed for various use-cases. We demonstrate that the same model can predict labels, impute missing values, or model event sequences.
Authors: Zhe Li, Xiangfei Qiu, Peng Chen, Yihang Wang, Hanyin Cheng, Yang Shu, Jilin Hu, Chenjuan Guo, Aoying Zhou, Qingsong Wen, Christian S. Jensen, Bin Yang
Abstract: Time Series Forecasting (TSF) is key functionality in numerous fields, including in finance, weather services, and energy management. While TSF methods are emerging these days, many of them require domain-specific data collection and model training and struggle with poor generalization performance on new domains. Foundation models aim to overcome this limitation. Pre-trained on large-scale language or time series data, they exhibit promising inferencing capabilities in new or unseen data. This has spurred a surge in new TSF foundation models. We propose a new benchmark, FoundTS, to enable thorough and fair evaluation and comparison of such models. FoundTS covers a variety of TSF foundation models, including those based on large language models and those pretrained on time series. Next, FoundTS supports different forecasting strategies, including zero-shot, few-shot, and full-shot, thereby facilitating more thorough evaluations. Finally, FoundTS offers a pipeline that standardizes evaluation processes such as dataset splitting, loading, normalization, and few-shot sampling, thereby facilitating fair evaluations. Building on this, we report on an extensive evaluation of TSF foundation models on a broad range of datasets from diverse domains and with different statistical characteristics. Specifically, we identify pros and cons and inherent limitations of existing foundation models, and we identify directions for future model design. We make our code and datasets available at https://anonymous.4open.science/r/FoundTS-C2B0.
Authors: Fei Liu, Yiming Yao, Ping Guo, Zhiyuan Yang, Zhe Zhao, Xi Lin, Xialiang Tong, Mingxuan Yuan, Zhichao Lu, Zhenkun Wang, Qingfu Zhang
Abstract: Algorithm Design (AD) is crucial for effective problem-solving across various domains. The advent of Large Language Models (LLMs) has notably enhanced the automation and innovation within this field, offering new perspectives and promising solutions. Over the past three years, the integration of LLMs into AD (LLM4AD) has seen substantial progress, with applications spanning optimization, machine learning, mathematical reasoning, and scientific discovery. Given the rapid advancements and expanding scope of this field, a systematic review is both timely and necessary. This paper provides a systematic review of LLM4AD. First, we offer an overview and summary of existing studies. Then, we introduce a taxonomy and review the literature across four dimensions: the roles of LLMs, search methods, prompt methods, and application domains with a discussion of potential and achievements of LLMs in AD. Finally, we identify current challenges and highlight several promising directions for future research.
Authors: Mingan Lin, Fan Yang, Yanjun Shen, Haoze Sun, Tianpeng Li, Tao Zhang, Chenzheng Zhu, Tao Zhang, Miao Zheng, Xu Li, Yijie Zhou, Mingyang Chen, Yanzhao Qin, Youquan Li, Hao Liang, Fei Li, Yadong Li, Mang Wang, Guosheng Dong, Kun Fang, Jianhua Xu, Bin Cui, Wentao Zhang, Zenan Zhou, Weipeng Chen
Abstract: We introduce Nova, a suite of practical alignment techniques employed in a series of empirically validated high-performing models. This represents the first comprehensive account of alignment methodologies, offering valuable insights for advancing AI research. We investigate the critical components that enhance model performance during the alignment process, including optimization methods, data strategies, capability enhancements, and evaluation processes. The process spans three key stages: Prompt Augmentation System(PAS), Supervised Fine-Tuning(SFT), and Preference Alignment. The problems encountered, the solutions applied, and the improvements made are thoroughly recorded. Through comparisons across well-established benchmarks, we highlight the technological advancements enabled by Nova Alignment. Importantly, Qwen2-Nova-72B and Llama3-PBM-Nova-70B are instruct versions of the Qwen2-72B and Llama-3-70B base models, optimized through Nova. The Nova models show significant core improvements, with user experience gains of 17% to 28%, and excels on specialized benchmarks. In open-source benchmark evaluations, both Qwen2-Nova-72B and Llama3-PBM-Nova-70B consistently outperform their respective official instruct versions across nearly all datasets. This report aims to clarify the key technologies behind the alignment process, fostering a deeper understanding within the community. Llama3-PBM-Nova-70B model is available at https://huggingface.co/PKU-Baichuan-MLSystemLab/Llama3-PBM-Nova-70B.
URLs: https://huggingface.co/PKU-Baichuan-MLSystemLab/Llama3-PBM-Nova-70B.
Authors: Duc Kieu, Tung Kieu, Peng Han, Bin Yang, Christian S. Jensen, Bac Le
Abstract: Due to the global trend towards urbanization, people increasingly move to and live in cities that then continue to grow. Traffic forecasting plays an important role in the intelligent transportation systems of cities as well as in spatio-temporal data mining. State-of-the-art forecasting is achieved by deep-learning approaches due to their ability to contend with complex spatio-temporal dynamics. However, existing methods assume the input is fixed-topology road networks and static traffic time series. These assumptions fail to align with urbanization, where time series are collected continuously and road networks evolve over time. In such settings, deep-learning models require frequent re-initialization and re-training, imposing high computational costs. To enable much more efficient training without jeopardizing model accuracy, we propose the Topological Evolution-aware Framework (TEAM) for traffic forecasting that incorporates convolution and attention. This combination of mechanisms enables better adaptation to newly collected time series, while being able to maintain learned knowledge from old time series. TEAM features a continual learning module based on the Wasserstein metric that acts as a buffer that can identify the most stable and the most changing network nodes. Then, only data related to stable nodes is employed for re-training when consolidating a model. Further, only data of new nodes and their adjacent nodes as well as data pertaining to changing nodes are used to re-train the model. Empirical studies with two real-world traffic datasets offer evidence that TEAM is capable of much lower re-training costs than existing methods are, without jeopardizing forecasting accuracy.
Authors: Antesh Upadhyay, Abolfazl Hashemi
Abstract: Federated learning is a prominent distributed learning paradigm that incorporates collaboration among diverse clients, promotes data locality, and thus ensures privacy. These clients have their own technological, cultural, and other biases in the process of data generation. However, the present standard often ignores this bias/heterogeneity, perpetuating bias against certain groups rather than mitigating it. In response to this concern, we propose an equitable clustering-based framework where the clients are categorized/clustered based on how similar they are to each other. We propose a unique way to construct the similarity matrix that uses activation vectors. Furthermore, we propose a client weighing mechanism to ensure that each cluster receives equal importance and establish $O(1/\sqrt{K})$ rate of convergence to reach an $\epsilon-$stationary solution. We assess the effectiveness of our proposed strategy against common baselines, demonstrating its efficacy in terms of reducing the bias existing amongst various client clusters and consequently ameliorating algorithmic bias against specific groups.
Authors: Yixiu Mao, Qi Wang, Chen Chen, Yun Qu, Xiangyang Ji
Abstract: In offline reinforcement learning (RL), addressing the out-of-distribution (OOD) action issue has been a focus, but we argue that there exists an OOD state issue that also impairs performance yet has been underexplored. Such an issue describes the scenario when the agent encounters states out of the offline dataset during the test phase, leading to uncontrolled behavior and performance degradation. To this end, we propose SCAS, a simple yet effective approach that unifies OOD state correction and OOD action suppression in offline RL. Technically, SCAS achieves value-aware OOD state correction, capable of correcting the agent from OOD states to high-value in-distribution states. Theoretical and empirical results show that SCAS also exhibits the effect of suppressing OOD actions. On standard offline RL benchmarks, SCAS achieves excellent performance without additional hyperparameter tuning. Moreover, benefiting from its OOD state correction feature, SCAS demonstrates enhanced robustness against environmental perturbations.
Authors: Hadi Daneshmand
Abstract: Can we establish provable performance guarantees for transformers? Establishing such theoretical guarantees is a milestone in developing trustworthy generative AI. In this paper, we take a step toward addressing this question by focusing on optimal transport, a fundamental problem at the intersection of combinatorial and continuous optimization. Leveraging the computational power of attention layers, we prove that a transformer with fixed parameters can effectively solve the optimal transport problem in Wasserstein-2 with entropic regularization for an arbitrary number of points. Consequently, the transformer can sort lists of arbitrary sizes up to an approximation factor. Our results rely on an engineered prompt that enables the transformer to implement gradient descent with adaptive stepsizes on the dual optimal transport. Combining the convergence analysis of gradient descent with Sinkhorn dynamics, we establish an explicit approximation bound for optimal transport with transformers, which improves as depth increases. Our findings provide novel insights into the essence of prompt engineering and depth for solving optimal transport. In particular, prompt engineering boosts the algorithmic expressivity of transformers, allowing them implement an optimization method. With increasing depth, transformers can simulate several iterations of gradient descent.
Authors: Po-Yu Liang, Jun Bai
Abstract: Biologists frequently desire protein inhibitors for a variety of reasons, including use as research tools for understanding biological processes and application to societal problems in agriculture, healthcare, etc. Immunotherapy, for instance, relies on immune checkpoint inhibitors to block checkpoint proteins, preventing their binding with partner proteins and boosting immune cell function against abnormal cells. Inhibitor discovery has long been a tedious process, which in recent years has been accelerated by computational approaches. Advances in artificial intelligence now provide an opportunity to make inhibitor discovery smarter than ever before. While extensive research has been conducted on computer-aided inhibitor discovery, it has mainly focused on either sequence-to-structure mapping, reverse mapping, or bio-activity prediction, making it unrealistic for biologists to utilize such tools. Instead, our work proposes a new method of computer-assisted inhibitor discovery: de novo pocket-aware peptide structure and sequence generation network. Our approach consists of two sequential diffusion models for end-to-end structure generation and sequence prediction. By leveraging angle and dihedral relationships between backbone atoms, we ensure an E(3)-invariant representation of peptide structures. Our results demonstrate that our method achieves comparable performance to state-of-the-art models, highlighting its potential in pocket-aware peptide design. This work offers a new approach for precise drug discovery using receptor-specific peptide generation.
Authors: Angelica Chen, Samuel D. Stanton, Robert G. Alberstein, Andrew M. Watkins, Richard Bonneau, Vladimir Gligorijevi, Kyunghyun Cho, Nathan C. Frey
Abstract: Large language models (LLMs) have recently shown significant potential in various biological tasks such as protein engineering and molecule design. These tasks typically involve black-box discrete sequence optimization, where the challenge lies in generating sequences that are not only biologically feasible but also adhere to hard fine-grained constraints. However, LLMs often struggle with such constraints, especially in biological contexts where verifying candidate solutions is costly and time-consuming. In this study, we explore the possibility of employing LLMs as highly-constrained bilevel optimizers through a methodology we refer to as Language Model Optimization with Margin Expectation (LLOME). This approach combines both offline and online optimization, utilizing limited oracle evaluations to iteratively enhance the sequences generated by the LLM. We additionally propose a novel training objective -- Margin-Aligned Expectation (MargE) -- that trains the LLM to smoothly interpolate between the reward and reference distributions. Lastly, we introduce a synthetic test suite that bears strong geometric similarity to real biophysical problems and enables rapid evaluation of LLM optimizers without time-consuming lab validation. Our findings reveal that, in comparison to genetic algorithm baselines, LLMs achieve significantly lower regret solutions while requiring fewer test function evaluations. However, we also observe that LLMs exhibit moderate miscalibration, are susceptible to generator collapse, and have difficulty finding the optimal solution when no explicit ground truth rewards are available.
Authors: Michael Crawshaw, Mingrui Liu
Abstract: In federated learning, it is common to assume that clients are always available to participate in training, which may not be feasible with user devices in practice. Recent works analyze federated learning under more realistic participation patterns, such as cyclic client availability or arbitrary participation. However, all such works either require strong assumptions (e.g., all clients participate almost surely within a bounded window), do not achieve linear speedup and reduced communication rounds, or are not applicable in the general non-convex setting. In this work, we focus on nonconvex optimization and consider participation patterns in which the chance of participation over a fixed window of rounds is equal among all clients, which includes cyclic client availability as a special case. Under this setting, we propose a new algorithm, named Amplified SCAFFOLD, and prove that it achieves linear speedup, reduced communication, and resilience to data heterogeneity simultaneously. In particular, for cyclic participation, our algorithm is proved to enjoy $\mathcal{O}(\epsilon^{-2})$ communication rounds to find an $\epsilon$-stationary point in the non-convex stochastic setting. In contrast, the prior work under the same setting requires $\mathcal{O}(\kappa^2 \epsilon^{-4})$ communication rounds, where $\kappa$ denotes the data heterogeneity. Therefore, our algorithm significantly reduces communication rounds due to better dependency in terms of $\epsilon$ and $\kappa$. Our analysis relies on a fine-grained treatment of the nested dependence between client participation and errors in the control variates, which results in tighter guarantees than previous work. We also provide experimental results with (1) synthetic data and (2) real-world data with a large number of clients $(N = 250)$, demonstrating the effectiveness of our algorithm under periodic client participation.
Authors: Baekrok Shin, Junsoo Oh, Hanseul Cho, Chulhee Yun
Abstract: Warm-starting neural network training by initializing networks with previously learned weights is appealing, as practical neural networks are often deployed under a continuous influx of new data. However, it often leads to loss of plasticity, where the network loses its ability to learn new information, resulting in worse generalization than training from scratch. This occurs even under stationary data distributions, and its underlying mechanism is poorly understood. We develop a framework emulating real-world neural network training and identify noise memorization as the primary cause of plasticity loss when warm-starting on stationary data. Motivated by this, we propose Direction-Aware SHrinking (DASH), a method aiming to mitigate plasticity loss by selectively forgetting memorized noise while preserving learned features. We validate our approach on vision tasks, demonstrating improvements in test accuracy and training efficiency.
Authors: Dizhen Liang
Abstract: Transformer-based architectures have achieved remarkable success in natural language processing and computer vision. However, their performance in multivariate long-term forecasting often lags behind simpler linear baselines. Previous studies have identified the traditional attention mechanism as a significant factor contributing to this limitation. To unlock the full potential of transformers for multivariate time series forecasting, I introduce \textbf{LSEAttention}, an approach designed to address entropy collapse and training instability commonly observed in transformer models. I validate the effectiveness of LSEAttention across various real-world multivariate time series datasets, demonstrating that it not only outperforms existing time series transformer models but also exceeds the performance of some state-of-the-art models on specific datasets.
Authors: Kentaro Hino, Yuki Kurashige
Abstract: A neural network-based machine learning potential energy surface (PES) expressed in a matrix product operator (NN-MPO) is proposed. The MPO form enables efficient evaluation of high-dimensional integrals that arise in solving the time-dependent and time-independent Schr\"odinger equation and effectively overcomes the so-called curse of dimensionality. This starkly contrasts with other neural network-based machine learning PES methods, such as multi-layer perceptrons (MLPs), where evaluating high-dimensional integrals is not straightforward due to the fully connected topology in their backbone architecture. Nevertheless, the NN-MPO retains the high representational capacity of neural networks. NN-MPO can achieve spectroscopic accuracy with a test mean absolute error (MAE) of 3.03 cm$^{-1}$ for a fully coupled six-dimensional ab initio PES, using only 625 training points distributed across a 0 to 17,000 cm$^{-1}$ energy range. Our Python implementation is available at https://github.com/KenHino/Pompon.
Authors: Mengyi Chen, Qianxiao Li
Abstract: Macroscopic observables of a system are of keen interest in real applications such as the design of novel materials. Current methods rely on microscopic trajectory simulations, where the forces on all microscopic coordinates need to be computed or measured. However, this can be computationally prohibitive for realistic systems. In this paper, we propose a method to learn macroscopic dynamics requiring only force computations on a subset of the microscopic coordinates. Our method relies on a sparsity assumption: the force on each microscopic coordinate relies only on a small number of other coordinates. The main idea of our approach is to map the training procedure on the macroscopic coordinates back to the microscopic coordinates, on which partial force computations can be used as stochastic estimation to update model parameters. We provide a theoretical justification of this under suitable conditions. We demonstrate the accuracy, force computation efficiency, and robustness of our method on learning macroscopic closure models from a variety of microscopic systems, including those modeled by partial differential equations or molecular dynamics simulations.
Authors: Wenjia Xie, Hao Wang, Luankang Zhang, Rui Zhou, Defu Lian, Enhong Chen
Abstract: Sequential recommendation (SR) aims to predict items that users may be interested in based on their historical behavior sequences. We revisit SR from a novel information-theoretic perspective and find that conventional sequential modeling methods fail to adequately capture the randomness and unpredictability of user behavior. Inspired by fuzzy information processing theory, this paper introduces the DDSR model, which uses fuzzy sets of interaction sequences to overcome the limitations and better capture the evolution of users' real interests. Formally based on diffusion transition processes in discrete state spaces, which is unlike common diffusion models such as DDPM that operate in continuous domains. It is better suited for discrete data, using structured transitions instead of arbitrary noise introduction to avoid information loss. Additionally, to address the inefficiency of matrix transformations due to the vast discrete space, we use semantic labels derived from quantization or RQ-VAE to replace item IDs, enhancing efficiency and improving cold start issues. Testing on three public benchmark datasets shows that DDSR outperforms existing state-of-the-art methods in various settings, demonstrating its potential and effectiveness in handling SR tasks.
Authors: Quentin Guilhot, Micha{\l} W\'ojcik, Jascha Achterberg, Rui Ponte Costa
Abstract: Methods for analyzing representations in neural systems are increasingly popular tools in neuroscience and mechanistic interpretability. Measures comparing neural activations across conditions, architectures, and species give scalable ways to understand information transformation within different neural networks. However, recent findings show that some metrics respond to spurious signals, leading to misleading results. Establishing benchmark test cases is thus essential for identifying the most reliable metric and potential improvements. We propose that compositional learning in recurrent neural networks (RNNs) can provide a test case for dynamical representation alignment metrics. Implementing this case allows us to evaluate if metrics can identify representations that develop throughout learning and determine if representations identified by metrics reflect the network's actual computations. Building both attractor and RNN based test cases, we show that the recently proposed Dynamical Similarity Analysis (DSA) is more noise robust and reliably identifies behaviorally relevant representations compared to prior metrics (Procrustes, CKA). We also demonstrate how such test cases can extend beyond metric evaluation to study new architectures. Specifically, testing DSA in modern (Mamba) state space models suggests that these models, unlike RNNs, may not require changes in recurrent dynamics due to their expressive hidden states. Overall, we develop test cases that showcase how DSA's enhanced ability to detect dynamical motifs makes it highly effective for identifying ongoing computations in RNNs and revealing how networks learn tasks.
Authors: Liv Gorton
Abstract: We introduce group crosscoders, an extension of crosscoders that systematically discover and analyse symmetrical features in neural networks. While neural networks often develop equivariant representations without explicit architectural constraints, understanding these emergent symmetries has traditionally relied on manual analysis. Group crosscoders automate this process by performing dictionary learning across transformed versions of inputs under a symmetry group. Applied to InceptionV1's mixed3b layer using the dihedral group $\mathrm{D}_{32}$, our method reveals several key insights: First, it naturally clusters features into interpretable families that correspond to previously hypothesised feature types, providing more precise separation than standard sparse autoencoders. Second, our transform block analysis enables the automatic characterisation of feature symmetries, revealing how different geometric features (such as curves versus lines) exhibit distinct patterns of invariance and equivariance. These results demonstrate that group crosscoders can provide systematic insights into how neural networks represent symmetry, offering a promising new tool for mechanistic interpretability.
Authors: Aneta Neumann, Frank Neumann
Abstract: Many real-world optimization problems can be stated in terms of submodular functions. Furthermore, these real-world problems often involve uncertainties which may lead to the violation of given constraints. A lot of evolutionary multi-objective algorithms following the Pareto optimization approach have recently been analyzed and applied to submodular problems with different types of constraints. We present a first runtime analysis of evolutionary multi-objective algorithms based on Pareto optimization for chance-constrained submodular functions. Here the constraint involves stochastic components and the constraint can only be violated with a small probability of alpha. We investigate the classical GSEMO algorithm for two different bi-objective formulations using tail bounds to determine the feasibility of solutions. We show that the algorithm GSEMO obtains the same worst case performance guarantees for monotone submodular functions as recently analyzed greedy algorithms for the case of uniform IID weights and uniformly distributed weights with the same dispersion when using the appropriate bi-objective formulation. As part of our investigations, we also point out situations where the use of tail bounds in the first bi-objective formulation can prevent GSEMO from obtaining good solutions in the case of uniformly distributed weights with the same dispersion if the objective function is submodular but non-monotone due to a single element impacting monotonicity. Furthermore, we investigate the behavior of the evolutionary multi-objective algorithms GSEMO, NSGA-II and SPEA2 on different submodular chance-constrained network problems. Our experimental results show that the use of evolutionary multi-objective algorithms leads to significant performance improvements compared to state-of-the-art greedy algorithms for submodular optimization.
Authors: Kanan Gupta, Jonathan W. Siegel, Stephan Wojtowytsch
Abstract: We present a generalization of Nesterov's accelerated gradient descent algorithm. Our algorithm (AGNES) provably achieves acceleration for smooth convex and strongly convex minimization tasks with noisy gradient estimates if the noise intensity is proportional to the magnitude of the gradient at every point. Nesterov's method converges at an accelerated rate if the constant of proportionality is below 1, while AGNES accommodates any signal-to-noise ratio. The noise model is motivated by applications in overparametrized machine learning. AGNES requires only two parameters in convex and three in strongly convex minimization tasks, improving on existing methods. We further provide clear geometric interpretations and heuristics for the choice of parameters.
Authors: Abhilash Nandy, Manav Nitin Kapadnis, Sohan Patnaik, Yash Parag Butala, Pawan Goyal, Niloy Ganguly
Abstract: In this paper, we propose $FastDoc$ (Fast Continual Pre-training Technique using Document Level Metadata and Taxonomy), a novel, compute-efficient framework that utilizes Document metadata and Domain-Specific Taxonomy as supervision signals to continually pre-train transformer encoder on a domain-specific corpus. The main innovation is that during domain-specific pretraining, an open-domain encoder is continually pre-trained using sentence-level embeddings as inputs (to accommodate long documents), however, fine-tuning is done with token-level embeddings as inputs to this encoder. We perform such domain-specific pre-training on three different domains namely customer support, scientific, and legal domains, and compare performance on 6 different downstream tasks and 9 different datasets. The novel use of document-level supervision along with sentence-level embedding input for pre-training reduces pre-training compute by around $1,000$, $4,500$, and $500$ times compared to MLM and/or NSP in Customer Support, Scientific, and Legal Domains, respectively. The reduced training time does not lead to a deterioration in performance. In fact we show that $FastDoc$ either outperforms or performs on par with several competitive transformer-based baselines in terms of character-level F1 scores and other automated metrics in the Customer Support, Scientific, and Legal Domains. Moreover, reduced training aids in mitigating the risk of catastrophic forgetting. Thus, unlike baselines, $FastDoc$ shows a negligible drop in performance on open domain.
Authors: Asiful Arefeen, Hassan Ghasemzadeh
Abstract: Monitoring unexpected health events and taking actionable measures to avert them beforehand is central to maintaining health and preventing disease. Therefore, a tool capable of predicting adverse health events and offering users actionable feedback about how to make changes in their diet, exercise, and medication to prevent abnormal health events could have significant societal impacts. Counterfactual explanations can provide insights into why a model made a particular prediction by generating hypothetical instances that are similar to the original input but lead to a different prediction outcome. Therefore, counterfactuals can be viewed as a means to design AI-driven health interventions to not only predict but also prevent adverse health outcomes such as blood glucose spikes, diabetes, and heart disease. In this paper, we design \textit{\textbf{ExAct}}, a novel model-agnostic framework for generating counterfactual explanations for chronic disease prevention and management. Leveraging insights from adversarial learning, ExAct characterizes the decision boundary for high-dimensional data and performs a grid search to generate actionable interventions. ExAct is unique in integrating prior knowledge about user preferences of feasible explanations into the process of counterfactual generation. ExAct is evaluated extensively using four real-world datasets and external simulators. With $82.8\%$ average validity in the simulation-aided validation, ExAct surpasses the state-of-the-art techniques for generating counterfactual explanations by at least $10\%$. Besides, counterfactuals from ExAct exhibit at least $6.6\%$ improved proximity compared to previous research.
Authors: Nikolaos Ioannis Bountos, Maria Sdraka, Angelos Zavras, Ilektra Karasante, Andreas Karavias, Themistocles Herekakis, Angeliki Thanasou, Dimitrios Michail, Ioannis Papoutsis
Abstract: Global floods, exacerbated by climate change, pose severe threats to human life, infrastructure, and the environment. Recent catastrophic events in Pakistan and New Zealand underscore the urgent need for precise flood mapping to guide restoration efforts, understand vulnerabilities, and prepare for future occurrences. While Synthetic Aperture Radar (SAR) remote sensing offers day-and-night, all-weather imaging capabilities, its application in deep learning for flood segmentation is limited by the lack of large annotated datasets. To address this, we introduce Kuro Siwo, a manually annotated multi-temporal dataset, spanning 43 flood events globally. Our dataset maps more than 338 billion $m^2$ of land, with 33 billion designated as either flooded areas or permanent water bodies. Kuro Siwo includes a highly processed product optimized for flood mapping based on SAR Ground Range Detected, and a primal SAR Single Look Complex product with minimal preprocessing, designed to promote research on the exploitation of both the phase and amplitude information and to offer maximum flexibility for downstream task preprocessing. To leverage advances in large scale self-supervised pretraining methods for remote sensing data, we augment Kuro Siwo with a large unlabeled set of SAR samples. Finally, we provide an extensive benchmark, namely BlackBench, offering strong baselines for a diverse set of flood events from Europe, America, Africa, Asia and Australia.
Authors: Shengsheng Qian, Dizhan Xue, Yifei Wang, Shengjie Zhang, Huaiwen Zhang, Changsheng Xu
Abstract: Self-Supervised Learning (SSL) is an effective paradigm for learning representations from unlabeled data, such as text, images, and videos. However, researchers have recently found that SSL is vulnerable to backdoor attacks. The attacker can embed hidden SSL backdoors via a few poisoned examples in the training dataset and maliciously manipulate the behavior of downstream models. To defend against SSL backdoor attacks, a feasible route is to detect and remove the poisonous samples in the training set. However, the existing SSL backdoor defense method fails to detect the poisonous samples precisely. In this paper, we propose to erase the SSL backdoor by cluster activation masking and propose a novel PoisonCAM method. After obtaining the threat model trained on the poisoned dataset, our method can precisely detect poisonous samples based on the assumption that masking the backdoor trigger can effectively change the activation of a downstream clustering model. In experiments, our PoisonCAM achieves 96\% accuracy for backdoor trigger detection compared to 3\% of the state-of-the-art method on poisoned ImageNet-100. Moreover, our proposed PoisonCAM significantly improves the performance of the trained SSL model under backdoor attacks compared to the state-of-the-art method. Our code, data, and trained models will be open once this paper is accepted.
Authors: Zhi Jing, Yongye Su, Yikun Han
Abstract: This survey explores the synergistic potential of Large Language Models (LLMs) and Vector Databases (VecDBs), a burgeoning but rapidly evolving research area. With the proliferation of LLMs comes a host of challenges, including hallucinations, outdated knowledge, prohibitive commercial application costs, and memory issues. VecDBs emerge as a compelling solution to these issues by offering an efficient means to store, retrieve, and manage the high-dimensional vector representations intrinsic to LLM operations. Through this nuanced review, we delineate the foundational principles of LLMs and VecDBs and critically analyze their integration's impact on enhancing LLM functionalities. This discourse extends into a discussion on the speculative future developments in this domain, aiming to catalyze further research into optimizing the confluence of LLMs and VecDBs for advanced data handling and knowledge extraction capabilities.
Authors: Justin Dumouchelle, Esther Julien, Jannis Kurtz, Elias B. Khalil
Abstract: Bilevel optimization deals with nested problems in which a leader takes the first decision to minimize their objective function while accounting for a follower's best-response reaction. Constrained bilevel problems with integer variables are particularly notorious for their hardness. While exact solvers have been proposed for mixed-integer linear bilevel optimization, they tend to scale poorly with problem size and are hard to generalize to the non-linear case. On the other hand, problem-specific algorithms (exact and heuristic) are limited in scope. Under a data-driven setting in which similar instances of a bilevel problem are solved routinely, our proposed framework, Neur2BiLO, embeds a neural network approximation of the leader's or follower's value function, trained via supervised regression, into an easy-to-solve mixed-integer program. Neur2BiLO serves as a heuristic that produces high-quality solutions extremely fast for four applications with linear and non-linear objectives and pure and mixed-integer variables.
Authors: Tao Lin, Yiling Chen
Abstract: Classic principal-agent problems such as Stackelberg games, contract design, and Bayesian persuasion, often assume that the agent is able to best respond to the principal's committed strategy. We study repeated generalized principal-agent problems under the assumption that the principal does not have commitment power and the agent uses algorithms to learn to respond to the principal. We reduce this problem to a one-shot generalized principal-agent problem where the agent approximately best responds. Using this reduction, we show that: (1) If the agent uses contextual no-regret learning algorithms with regret $\mathrm{Reg}(T)$, then the principal can guarantee utility at least $U^* - \Theta\big(\sqrt{\tfrac{\mathrm{Reg}(T)}{T}}\big)$, where $U^*$ is the principal's optimal utility in the classic model with a best-responding agent. (2) If the agent uses contextual no-swap-regret learning algorithms with swap-regret $\mathrm{SReg}(T)$, then the principal cannot obtain utility more than $U^* + O(\frac{\mathrm{SReg(T)}}{T})$. But (3) if the agent uses mean-based learning algorithms (which can be no-regret but not no-swap-regret), then the principal can sometimes do significantly better than $U^*$. These results not only refine previous results in Stackelberg games and contract design, but also lead to new results for Bayesian persuasion with a learning agent and all generalized principal-agent problems where the agent does not have private information.
Authors: Lucas Clart\'e, Adrien Vandenbroucque, Guillaume Dalle, Bruno Loureiro, Florent Krzakala, Lenka Zdeborov\'a
Abstract: We investigate popular resampling methods for estimating the uncertainty of statistical models, such as subsampling, bootstrap and the jackknife, and their performance in high-dimensional supervised regression tasks. We provide a tight asymptotic description of the biases and variances estimated by these methods in the context of generalized linear models, such as ridge and logistic regression, taking the limit where the number of samples $n$ and dimension $d$ of the covariates grow at a comparable fixed rate $\alpha\!=\! n/d$. Our findings are three-fold: i) resampling methods are fraught with problems in high dimensions and exhibit the double-descent-like behavior typical of these situations; ii) only when $\alpha$ is large enough do they provide consistent and reliable error estimations (we give convergence rates); iii) in the over-parametrized regime $\alpha\!<\!1$ relevant to modern machine learning practice, their predictions are not consistent, even with optimal regularization.
Authors: Jan Schuchardt, Mihail Stoian, Arthur Kosmala, Stephan G\"unnemann
Abstract: Amplification by subsampling is one of the main primitives in machine learning with differential privacy (DP): Training a model on random batches instead of complete datasets results in stronger privacy. This is traditionally formalized via mechanism-agnostic subsampling guarantees that express the privacy parameters of a subsampled mechanism as a function of the original mechanism's privacy parameters. We propose the first general framework for deriving mechanism-specific guarantees, which leverage additional information beyond these parameters to more tightly characterize the subsampled mechanism's privacy. Such guarantees are of particular importance for privacy accounting, i.e., tracking privacy over multiple iterations. Overall, our framework based on conditional optimal transport lets us derive existing and novel guarantees for approximate DP, accounting with R\'enyi DP, and accounting with dominating pairs in a unified, principled manner. As an application, we analyze how subsampling affects the privacy of groups of multiple users. Our tight mechanism-specific bounds outperform tight mechanism-agnostic bounds and classic group privacy results.
Authors: Yehor Karpichev, Todd Charter, Jayden Hong, Amir M. Soufi Enayati, Homayoun Honari, Mehran Ghafarian Tamizi, Homayoun Najjaran
Abstract: The rise of automation has provided an opportunity to achieve higher efficiency in manufacturing processes, yet it often compromises the flexibility required to promptly respond to evolving market needs and meet the demand for customization. Human-robot collaboration attempts to tackle these challenges by combining the strength and precision of machines with human ingenuity and perceptual understanding. In this paper, we conceptualize and propose an implementation framework for an autonomous, machine learning-based manipulator that incorporates human-in-the-loop principles and leverages Extended Reality (XR) to facilitate intuitive communication and programming between humans and robots. Furthermore, the conceptual framework foresees human involvement directly in the robot learning process, resulting in higher adaptability and task generalization. The paper highlights key technologies enabling the proposed framework, emphasizing the importance of developing the digital ecosystem as a whole. Additionally, we review the existent implementation approaches of XR in human-robot collaboration, showcasing diverse perspectives and methodologies. The challenges and future outlooks are discussed, delving into the major obstacles and potential research avenues of XR for more natural human-robot interaction and integration in the industrial landscape.
Authors: Patrick Chao, Edoardo Debenedetti, Alexander Robey, Maksym Andriushchenko, Francesco Croce, Vikash Sehwag, Edgar Dobriban, Nicolas Flammarion, George J. Pappas, Florian Tramer, Hamed Hassani, Eric Wong
Abstract: Jailbreak attacks cause large language models (LLMs) to generate harmful, unethical, or otherwise objectionable content. Evaluating these attacks presents a number of challenges, which the current collection of benchmarks and evaluation techniques do not adequately address. First, there is no clear standard of practice regarding jailbreaking evaluation. Second, existing works compute costs and success rates in incomparable ways. And third, numerous works are not reproducible, as they withhold adversarial prompts, involve closed-source code, or rely on evolving proprietary APIs. To address these challenges, we introduce JailbreakBench, an open-sourced benchmark with the following components: (1) an evolving repository of state-of-the-art adversarial prompts, which we refer to as jailbreak artifacts; (2) a jailbreaking dataset comprising 100 behaviors -- both original and sourced from prior work (Zou et al., 2023; Mazeika et al., 2023, 2024) -- which align with OpenAI's usage policies; (3) a standardized evaluation framework at https://github.com/JailbreakBench/jailbreakbench that includes a clearly defined threat model, system prompts, chat templates, and scoring functions; and (4) a leaderboard at https://jailbreakbench.github.io/ that tracks the performance of attacks and defenses for various LLMs. We have carefully considered the potential ethical implications of releasing this benchmark, and believe that it will be a net positive for the community.
URLs: https://github.com/JailbreakBench/jailbreakbench, https://jailbreakbench.github.io/
Authors: Yuheng Lai, Leying Guan
Abstract: Equalized odds, as a popular notion of algorithmic fairness, aims to ensure that sensitive variables, such as race and gender, do not unfairly influence the algorithm's prediction when conditioning on the true outcome. Despite rapid advancements, current research primarily focuses on equalized odds violations caused by a single sensitive attribute, leaving the challenge of simultaneously accounting for multiple attributes largely unaddressed. We bridge this gap by introducing an in-processing fairness-aware learning approach, FairICP, which integrates adversarial learning with a novel inverse conditional permutation scheme. FairICP offers a theoretically justified, flexible, and efficient scheme to promote equalized odds under fairness conditions described by complex and multidimensional sensitive attributes. The efficacy and adaptability of our method are demonstrated through both simulation studies and empirical analyses of real-world datasets.
Authors: Mohammad Pedramfar, Vaneet Aggarwal
Abstract: This paper introduces the notion of upper-linearizable/quadratizable functions, a class that extends concavity and DR-submodularity in various settings, including monotone and non-monotone cases over different convex sets. A general meta-algorithm is devised to convert algorithms for linear/quadratic maximization into ones that optimize upper-linearizable/quadratizable functions, offering a unified approach to tackling concave and DR-submodular optimization problems. The paper extends these results to multiple feedback settings, facilitating conversions between semi-bandit/first-order feedback and bandit/zeroth-order feedback, as well as between first/zeroth-order feedback and semi-bandit/bandit feedback. Leveraging this framework, new algorithms are derived using existing results as base algorithms for convex optimization, improving upon state-of-the-art results in various cases. Dynamic and adaptive regret guarantees are obtained for DR-submodular maximization, marking the first algorithms to achieve such guarantees in these settings. Notably, the paper achieves these advancements with fewer assumptions compared to existing state-of-the-art results, underscoring its broad applicability and theoretical contributions to non-convex optimization.
Authors: Zhi-Feng Wei, Pablo Moriano, Ramakrishnan Kannan
Abstract: This study investigates the robustness of graph embedding methods for community detection in the face of network perturbations, specifically edge deletions. Graph embedding techniques, which represent nodes as low-dimensional vectors, are widely used for various graph machine learning tasks due to their ability to capture structural properties of networks effectively. However, the impact of perturbations on the performance of these methods remains relatively understudied. The research considers state-of-the-art graph embedding methods from two families: matrix factorization (e.g., LE, LLE, HOPE, M-NMF) and random walk-based (e.g., DeepWalk, LINE, node2vec). Through experiments conducted on both synthetic and real-world networks, the study reveals varying degrees of robustness within each family of graph embedding methods. The robustness is found to be influenced by factors such as network size, initial community partition strength, and the type of perturbation. Notably, node2vec and LLE consistently demonstrate higher robustness for community detection across different scenarios, including networks with degree and community size heterogeneity. These findings highlight the importance of selecting an appropriate graph embedding method based on the specific characteristics of the network and the task at hand, particularly in scenarios where robustness to perturbations is crucial.
Authors: Leonardo Defilippis, Bruno Loureiro, Theodor Misiakiewicz
Abstract: In this work we investigate the generalization performance of random feature ridge regression (RFRR). Our main contribution is a general deterministic equivalent for the test error of RFRR. Specifically, under a certain concentration property, we show that the test error is well approximated by a closed-form expression that only depends on the feature map eigenvalues. Notably, our approximation guarantee is non-asymptotic, multiplicative, and independent of the feature map dimension -- allowing for infinite-dimensional features. We expect this deterministic equivalent to hold broadly beyond our theoretical analysis, and we empirically validate its predictions on various real and synthetic datasets. As an application, we derive sharp excess error rates under standard power-law assumptions of the spectrum and target decay. In particular, we provide a tight result for the smallest number of features achieving optimal minimax error rate.
Authors: Kushagra Pandey, Ruihan Yang, Stephan Mandt
Abstract: Constructing fast samplers for unconditional diffusion and flow-matching models has received much attention recently; however, existing methods for solving inverse problems, such as super-resolution, inpainting, or deblurring, still require hundreds to thousands of iterative steps to obtain high-quality results. We propose a plug-and-play framework for constructing efficient samplers for inverse problems, requiring only pre-trained diffusion or flow-matching models. We present Conditional Conjugate Integrators, which leverage the specific form of the inverse problem to project the respective conditional diffusion/flow dynamics into a more amenable space for sampling. Our method complements popular posterior approximation methods for solving inverse problems using diffusion/flow models. We evaluate the proposed method's performance on various linear image restoration tasks across multiple datasets, employing diffusion and flow-matching models. Notably, on challenging inverse problems like 4x super-resolution on the ImageNet dataset, our method can generate high-quality samples in as few as 5 conditional sampling steps and outperforms competing baselines requiring 20-1000 steps. Our code will be publicly available at https://github.com/mandt-lab/c-pigdm
Authors: Qizhang Li, Yiwen Guo, Wangmeng Zuo, Hao Chen
Abstract: Adversarial prompts generated using gradient-based methods exhibit outstanding performance in performing automatic jailbreak attacks against safety-aligned LLMs. Nevertheless, due to the discrete nature of texts, the input gradient of LLMs struggles to precisely reflect the magnitude of loss change that results from token replacements in the prompt, leading to limited attack success rates against safety-aligned LLMs, even in the white-box setting. In this paper, we explore a new perspective on this problem, suggesting that it can be alleviated by leveraging innovations inspired in transfer-based attacks that were originally proposed for attacking black-box image classification models. For the first time, we appropriate the ideologies of effective methods among these transfer-based attacks, i.e., Skip Gradient Method and Intermediate Level Attack, into gradient-based adversarial prompt generation and achieve significant performance gains without introducing obvious computational cost. Meanwhile, by discussing mechanisms behind the gains, new insights are drawn, and proper combinations of these methods are also developed. Our empirical results show that 87% of the query-specific adversarial suffixes generated by the developed combination can induce Llama-2-7B-Chat to produce the output that exactly matches the target string on AdvBench. This match rate is 33% higher than that of a very strong baseline known as GCG, demonstrating advanced discrete optimization for adversarial prompt generation against LLMs. In addition, without introducing obvious cost, the combination achieves >30% absolute increase in attack success rates compared with GCG when generating both query-specific (38% -> 68%) and universal adversarial prompts (26.68% -> 60.32%) for attacking the Llama-2-7B-Chat model on AdvBench. Code at: https://github.com/qizhangli/Gradient-based-Jailbreak-Attacks.
URLs: https://github.com/qizhangli/Gradient-based-Jailbreak-Attacks.
Authors: Namgyu Ho, Sangmin Bae, Taehyeon Kim, Hyunjik Jo, Yireun Kim, Tal Schuster, Adam Fisch, James Thorne, Se-Young Yun
Abstract: We introduce the Block Transformer which adopts hierarchical global-to-local modeling to autoregressive transformers to mitigate the inference bottlenecks associated with self-attention. Self-attention requires the key-value (KV) cache of all previous sequences to be retrieved from memory at every decoding step to retrieve context information, leading to two primary bottlenecks during batch inference. First, there is a significant delay in obtaining the first token, as the information of the entire prompt must first be processed to prefill the KV cache. Second, computation of subsequent tokens is bottlenecked by the high memory I/O demand of fetching the entire KV cache, which grows linearly with sequence length, incurring quadratic memory reads overall. We design the Block Transformer to strategically mitigate these costs, by incorporating coarsity and locality into an integrated global-to-local architecture. At the lower layers, we aggregate tokens into fixed size blocks to apply attention across the entire sequence at coarse-grained detail, to capture the global context while minimizing KV cache overhead. At upper layers, we apply attention within each block to decode individual tokens, to model fine-grained details with a lightweight local KV cache. We pretrain vanilla and Block Transformers from scratch and demonstrate that Block Transformers reach 10--20x inference throughput compared to vanilla transformers with equivalent perplexity and zero-shot task performance. Code is available at https://github.com/itsnamgyu/block-transformer.
Authors: Jingru Jia, Zehua Yuan, Junhao Pan, Paul E. McNamara, Deming Chen
Abstract: When making decisions under uncertainty, individuals often deviate from rational behavior, which can be evaluated across three dimensions: risk preference, probability weighting, and loss aversion. Given the widespread use of large language models (LLMs) in decision-making processes, it is crucial to assess whether their behavior aligns with human norms and ethical expectations or exhibits potential biases. Several empirical studies have investigated the rationality and social behavior performance of LLMs, yet their internal decision-making tendencies and capabilities remain inadequately understood. This paper proposes a framework, grounded in behavioral economics, to evaluate the decision-making behaviors of LLMs. Through a multiple-choice-list experiment, we estimate the degree of risk preference, probability weighting, and loss aversion in a context-free setting for three commercial LLMs: ChatGPT-4.0-Turbo, Claude-3-Opus, and Gemini-1.0-pro. Our results reveal that LLMs generally exhibit patterns similar to humans, such as risk aversion and loss aversion, with a tendency to overweight small probabilities. However, there are significant variations in the degree to which these behaviors are expressed across different LLMs. We also explore their behavior when embedded with socio-demographic features, uncovering significant disparities. For instance, when modeled with attributes of sexual minority groups or physical disabilities, Claude-3-Opus displays increased risk aversion, leading to more conservative choices. These findings underscore the need for careful consideration of the ethical implications and potential biases in deploying LLMs in decision-making scenarios. Therefore, this study advocates for developing standards and guidelines to ensure that LLMs operate within ethical boundaries while enhancing their utility in complex decision-making environments.
Authors: Florian Kalinke, Zoltan Szabo, Bharath K. Sriperumbudur
Abstract: Kernel methods underpin many of the most successful approaches in data science and statistics, and they allow representing probability measures as elements of a reproducing kernel Hilbert space without loss of information. Recently, the kernel Stein discrepancy (KSD), which combines Stein's method with the flexibility of kernel techniques, gained considerable attention. Through the Stein operator, KSD allows the construction of powerful goodness-of-fit tests where it is sufficient to know the target distribution up to a multiplicative constant. However, the typical U- and V-statistic-based KSD estimators suffer from a quadratic runtime complexity, which hinders their application in large-scale settings. In this work, we propose a Nystr\"om-based KSD acceleration -- with runtime $\mathcal O\left(mn+m^3\right)$ for $n$ samples and $m\ll n$ Nystr\"om points -- , show its $\sqrt{n}$-consistency with a classical sub-Gaussian assumption, and demonstrate its applicability for goodness-of-fit testing on a suite of benchmarks.
Authors: Waris Quamer, Ricardo Gutierrez-Osuna
Abstract: Speaker anonymization aims to conceal cues to speaker identity while preserving linguistic content. Current machine learning based approaches require substantial computational resources, hindering real-time streaming applications. To address these concerns, we propose a streaming model that achieves speaker anonymization with low latency. The system is trained in an end-to-end autoencoder fashion using a lightweight content encoder that extracts HuBERT-like information, a pretrained speaker encoder that extract speaker identity, and a variance encoder that injects pitch and energy information. These three disentangled representations are fed to a decoder that re-synthesizes the speech signal. We present evaluation results from two implementations of our system, a full model that achieves a latency of 230ms, and a lite version (0.1x in size) that further reduces latency to 66ms while maintaining state-of-the-art performance in naturalness, intelligibility, and privacy preservation.
Authors: Desai Xie, Sai Bi, Zhixin Shu, Kai Zhang, Zexiang Xu, Yi Zhou, S\"oren Pirk, Arie Kaufman, Xin Sun, Hao Tan
Abstract: We present LRM-Zero, a Large Reconstruction Model (LRM) trained entirely on synthesized 3D data, achieving high-quality sparse-view 3D reconstruction. The core of LRM-Zero is our procedural 3D dataset, Zeroverse, which is automatically synthesized from simple primitive shapes with random texturing and augmentations (e.g., height fields, boolean differences, and wireframes). Unlike previous 3D datasets (e.g., Objaverse) which are often captured or crafted by humans to approximate real 3D data, Zeroverse completely ignores realistic global semantics but is rich in complex geometric and texture details that are locally similar to or even more intricate than real objects. We demonstrate that our LRM-Zero, trained with our fully synthesized Zeroverse, can achieve high visual quality in the reconstruction of real-world objects, competitive with models trained on Objaverse. We also analyze several critical design choices of Zeroverse that contribute to LRM-Zero's capability and training stability. Our work demonstrates that 3D reconstruction, one of the core tasks in 3D vision, can potentially be addressed without the semantics of real-world objects. The Zeroverse's procedural synthesis code and interactive visualization are available at: https://desaixie.github.io/lrm-zero/.
Authors: Ching-An Cheng, Allen Nie, Adith Swaminathan
Abstract: We study a class of optimization problems motivated by automating the design and update of AI systems like coding assistants, robots, and copilots. AutoDiff frameworks, like PyTorch, enable efficient end-to-end optimization of differentiable systems. However, general computational workflows can be non-differentiable and involve rich feedback (e.g. console output or user's responses), heterogeneous parameters (e.g. prompts, codes), and intricate objectives (beyond maximizing a score). We investigate end-to-end generative optimization -- using generative models such as LLMs within the optimizer for automatic updating of general computational workflows. We discover that workflow execution traces are akin to back-propagated gradients in AutoDiff and can provide key information to interpret feedback for efficient optimization. Formally, we frame a new mathematical setup, Optimization with Trace Oracle (OPTO). In OPTO, an optimizer receives an execution trace along with feedback on the computed output and updates parameters iteratively. We provide a Python library, Trace, that efficiently converts a workflow optimization problem into an OPTO instance using PyTorch-like syntax. Using Trace, we develop a general LLM-based generative optimizer called OptoPrime. In empirical studies, we find that OptoPrime is capable of first-order numerical optimization, prompt optimization, hyper-parameter tuning, robot controller design, code debugging, etc., and is often competitive with specialized optimizers for each domain. We envision Trace as an open research platform for devising novel generative optimizers and developing the next generation of interactive learning agents. Website: https://microsoft.github.io/Trace/.
Authors: Giorgio Severi, Simona Boboila, John Holodnak, Kendra Kratkiewicz, Rauf Izmailov, Michael J. De Lucia, Alina Oprea
Abstract: The training phase of machine learning models is a delicate step, especially in cybersecurity contexts. Recent research has surfaced a series of insidious training-time attacks that inject backdoors in models designed for security classification tasks without altering the training labels. With this work, we propose new techniques that leverage insights in cybersecurity threat models to effectively mitigate these clean-label poisoning attacks, while preserving the model utility. By performing density-based clustering on a carefully chosen feature subspace, and progressively isolating the suspicious clusters through a novel iterative scoring procedure, our defensive mechanism can mitigate the attacks without requiring many of the common assumptions in the existing backdoor defense literature. To show the generality of our proposed mitigation, we evaluate it on two clean-label model-agnostic attacks on two different classic cybersecurity data modalities: network flows classification and malware classification, using gradient boosting and neural network models.
Authors: Alex Oesterling, Claudio Mayrink Verdun, Carol Xuan Long, Alexander Glynn, Lucas Monteiro Paes, Sajani Vithana, Martina Cardone, Flavio P. Calmon
Abstract: Image search and retrieval tasks can perpetuate harmful stereotypes, erase cultural identities, and amplify social disparities. Current approaches to mitigate these representational harms balance the number of retrieved items across population groups defined by a small number of (often binary) attributes. However, most existing methods overlook intersectional groups determined by combinations of group attributes, such as gender, race, and ethnicity. We introduce Multi-Group Proportional Representation (MPR), a novel metric that measures representation across intersectional groups. We develop practical methods for estimating MPR, provide theoretical guarantees, and propose optimization algorithms to ensure MPR in retrieval. We demonstrate that existing methods optimizing for equal and proportional representation metrics may fail to promote MPR. Crucially, our work shows that optimizing MPR yields more proportional representation across multiple intersectional groups specified by a rich function class, often with minimal compromise in retrieval accuracy.
Authors: Tao Lin, Kun Jin, Andrew Estornell, Xiaoying Zhang, Yiling Chen, Yang Liu
Abstract: Recommender systems serve the dual purpose of presenting relevant content to users and helping content creators reach their target audience. The dual nature of these systems naturally influences both users and creators: users' preferences are affected by the items they are recommended, while creators may be incentivized to alter their content to attract more users. We define a model, called user-creator feature dynamics, to capture the dual influence of recommender systems. We prove that a recommender system with dual influence is guaranteed to polarize, causing diversity loss in the system. We then investigate, both theoretically and empirically, approaches for mitigating polarization and promoting diversity in recommender systems. Unexpectedly, we find that common diversity-promoting approaches do not work in the presence of dual influence, while relevancy-optimizing methods like top-$k$ truncation can prevent polarization and improve diversity of the system.
Authors: Hongyi Wang, Ji Sun, Jinzhe Liang, Li Zhai, Zitian Tang, Zijian Li, Wei Zhai, Xusheng Wang, Weihao Gao, Sheng Gong
Abstract: The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or possess exotic physical properties, making them intriguing subjects for investigation. Therefore, to accurately predict the physical and chemical properties of crystals, it is crucial to consider long-range orders. While GNN excels at capturing the local environment of atoms in crystals, they often face challenges in effectively capturing longer-ranged interactions due to their limited depth. In this paper, we propose CrysToGraph ($\textbf{Crys}$tals with $\textbf{T}$ransformers $\textbf{o}$n $\textbf{Graph}$s), a novel transformer-based geometric graph network designed specifically for unconventional crystalline systems, and UnconvBench, a comprehensive benchmark to evaluate models' predictive performance on unconventional crystal materials such as defected crystals, low-dimension crystals and MOF. CrysToGraph effectively captures short-range interactions with transformer-based graph convolution blocks as well as long-range interactions with graph-wise transformer blocks. CrysToGraph proofs its effectiveness in modelling unconventional crystal materials in multiple tasks, and moreover, it outperforms most existing methods, achieving new state-of-the-art results on the benchmarks of both unconventional crystals and traditional crystals.
Authors: Neil Ashton, Jordan B. Angel, Aditya S. Ghate, Gaetan K. W. Kenway, Man Long Wong, Cetin Kiris, Astrid Walle, Danielle C. Maddix, Gary Page
Abstract: This paper presents a new open-source high-fidelity dataset for Machine Learning (ML) containing 355 geometric variants of the Windsor body, to help the development and testing of ML surrogate models for external automotive aerodynamics. Each Computational Fluid Dynamics (CFD) simulation was run with a GPU-native high-fidelity Wall-Modeled Large-Eddy Simulations (WMLES) using a Cartesian immersed-boundary method using more than 280M cells to ensure the greatest possible accuracy. The dataset contains geometry variants that exhibits a wide range of flow characteristics that are representative of those observed on road-cars. The dataset itself contains the 3D time-averaged volume & boundary data as well as the geometry and force & moment coefficients. This paper discusses the validation of the underlying CFD methods as well as contents and structure of the dataset. To the authors knowledge, this represents the first, large-scale high-fidelity CFD dataset for the Windsor body with a permissive open-source license (CC-BY-SA).
Authors: Feijie Wu, Xingchen Wang, Yaqing Wang, Tianci Liu, Lu Su, Jing Gao
Abstract: In federated learning (FL), accommodating clients' varied computational capacities poses a challenge, often limiting the participation of those with constrained resources in global model training. To address this issue, the concept of model heterogeneity through submodel extraction has emerged, offering a tailored solution that aligns the model's complexity with each client's computational capacity. In this work, we propose Federated Importance-Aware Submodel Extraction (FIARSE), a novel approach that dynamically adjusts submodels based on the importance of model parameters, thereby overcoming the limitations of previous static and dynamic submodel extraction methods. Compared to existing works, the proposed method offers a theoretical foundation for the submodel extraction and eliminates the need for additional information beyond the model parameters themselves to determine parameter importance, significantly reducing the overhead on clients. Extensive experiments are conducted on various datasets to showcase the superior performance of the proposed FIARSE.
Authors: Lixue Cheng, P. Bern\'at Szab\'o, Zeno Sch\"atzle, Derk P. Kooi, Jonas K\"ohler, Klaas J. H. Giesbertz, Frank No\'e, Jan Hermann, Paola Gori-Giorgi, Adam Foster
Abstract: Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy, but in practice this extraction is often technically difficult and computationally impractical. Here, we consider the electron density as a central observable in quantum chemistry and introduce a novel method to obtain accurate densities from real-space many-electron wave functions by representing the density with a neural network that captures known asymptotic properties and is trained from the wave function by score matching and noise-contrastive estimation. We use variational quantum Monte Carlo with deep-learning ans\"atze (deep QMC) to obtain highly accurate wave functions free of basis set errors, and from them, using our novel method, correspondingly accurate electron densities, which we demonstrate by calculating dipole moments, nuclear forces, contact densities, and other density-based properties.
Authors: Falaah Arif Khan, Denys Herasymuk, Nazar Protsiv, Julia Stoyanovich
Abstract: Data missingness is a practical challenge of sustained interest to the scientific community. In this paper, we present Shades-of-Null, an evaluation suite for responsible missing value imputation. Our work is novel in two ways (i) we model realistic and socially-salient missingness scenarios that go beyond Rubin's classic Missing Completely at Random (MCAR), Missing At Random (MAR) and Missing Not At Random (MNAR) settings, to include multi-mechanism missingness (when different missingness patterns co-exist in the data) and missingness shift (when the missingness mechanism changes between training and test) (ii) we evaluate imputers holistically, based on imputation quality, as well as on the predictive performance, fairness and stability of the models that are trained and tested on the data post-imputation. We use Shades-of-Null to conduct a large-scale empirical study involving 23,940 experimental pipelines, and find that while there is no single best-performing imputation approach for all missingness types, interesting trade-offs arise between predictive performance, fairness and stability, based on the combination of missingness scenario, imputer choice, and the architecture of the predictive model. We make Shades-of-Null publicly available, to enable researchers to rigorously evaluate missing value imputation methods on a wide range of metrics in plausible and socially meaningful scenarios.
Authors: Xun Zhu, Ying Hu, Fanbin Mo, Miao Li, Ji Wu
Abstract: Multi-modal large language models (MLLMs) have shown impressive capabilities as a general-purpose interface for various visual and linguistic tasks. However, building a unified MLLM for multi-task learning in the medical field remains a thorny challenge. To mitigate the tug-of-war problem of multi-modal multi-task optimization in MLLMs, recent advances primarily focus on improving the LLM components, while neglecting the connector that bridges the gap between modalities. In this paper, we introduce Uni-Med, a novel medical generalist foundation model which consists of a universal visual feature extraction module, a connector mixture-of-experts (CMoE) module, and an LLM. Benefiting from the proposed CMoE that leverages a well-designed router with a mixture of projection experts at the connector, Uni-Med achieves efficient solution to the tug-of-war problem and can perform six different medical tasks including question answering, visual question answering, report generation, referring expression comprehension, referring expression generation and image classification. To the best of our knowledge, Uni-Med is the first effort to tackle multi-task interference at the connector in MLLMs. Extensive ablation experiments validate the effectiveness of introducing CMoE under any configuration, with up to an average 8% performance gains. We further provide interpretation analysis of the tug-of-war problem from the perspective of gradient optimization and parameter statistics. Compared to previous state-of-the-art medical MLLMs, Uni-Med achieves competitive or superior evaluation metrics on diverse tasks. Code and resources are available at https://github.com/tsinghua-msiip/Uni-Med.
Authors: Dingzirui Wang, Xuanliang Zhang, Qiguang Chen, Longxu Dou, Xiao Xu, Rongyu Cao, Yingwei Ma, Qingfu Zhu, Wanxiang Che, Binhua Li, Fei Huang, Yongbin Li
Abstract: In-context learning (ICL) is an effective approach to help large language models (LLMs) adapt to various tasks by providing demonstrations of the target task. Considering the high cost of labeling demonstrations, many methods propose synthesizing demonstrations from scratch using LLMs. However, the quality of the demonstrations synthesized from scratch is limited by the capabilities and knowledge of LLMs. To address this, inspired by transfer learning, we propose In-Context Transfer Learning (ICTL), which synthesizes target task demonstrations by transferring labeled demonstrations from similar source tasks. ICTL consists of two steps: source sampling and target transfer. First, we define an optimization objective, which minimizes transfer error to sample source demonstrations similar to the target task. Then, we employ LLMs to transfer the sampled source demonstrations to the target task, matching the definition and format of the target task. Experiments on Super-NI show that ICTL outperforms synthesis from scratch by 2.0% on average, demonstrating the effectiveness of our method.
Authors: Vy Nguyen, Chau Pham
Abstract: The increasing frequency of suicidal thoughts highlights the importance of early detection and intervention. Social media platforms, where users often share personal experiences and seek help, could be utilized to identify individuals at risk. However, the large volume of daily posts makes manual review impractical. This paper explores the use of Large Language Models (LLMs) to automatically detect suicidal content in text-based social media posts. We propose a novel method for generating pseudo-labels for unlabeled data by prompting LLMs, along with traditional classification fine-tuning techniques to enhance label accuracy. To create a strong suicide detection model, we develop an ensemble approach involving prompting with Qwen2-72B-Instruct, and using fine-tuned models such as Llama3-8B, Llama3.1-8B, and Gemma2-9B. We evaluate our approach on the dataset of the Suicide Ideation Detection on Social Media Challenge, a track of the IEEE Big Data 2024 Big Data Cup. Additionally, we conduct a comprehensive analysis to assess the impact of different models and fine-tuning strategies on detection performance. Experimental results show that the ensemble model significantly improves the detection accuracy, by 5% points compared with the individual models. It achieves a weight F1 score of 0.770 on the public test set, and 0.731 on the private test set, providing a promising solution for identifying suicidal content in social media. Our analysis shows that the choice of LLMs affects the prompting performance, with larger models providing better accuracy. Our code and checkpoints are publicly available at https://github.com/khanhvynguyen/Suicide_Detection_LLMs.
URLs: https://github.com/khanhvynguyen/Suicide_Detection_LLMs.
Authors: Jose M. Pe\~na
Abstract: We report assumption-free bounds for any contrast between the probabilities of the potential outcome under exposure and non-exposure when the confounders are missing not at random. We assume that the missingness mechanism is outcome-independent. We also report a sensitivity analysis method to complement our bounds.
Authors: Yule Wang, Chengrui Li, Weihan Li, Anqi Wu
Abstract: Understanding the neural basis of behavior is a fundamental goal in neuroscience. Current research in large-scale neuro-behavioral data analysis often relies on decoding models, which quantify behavioral information in neural data but lack details on behavior encoding. This raises an intriguing scientific question: ``how can we enable in-depth exploration of neural representations in behavioral tasks, revealing interpretable neural dynamics associated with behaviors''. However, addressing this issue is challenging due to the varied behavioral encoding across different brain regions and mixed selectivity at the population level. To tackle this limitation, our approach, named ``BeNeDiff'', first identifies a fine-grained and disentangled neural subspace using a behavior-informed latent variable model. It then employs state-of-the-art generative diffusion models to synthesize behavior videos that interpret the neural dynamics of each latent factor. We validate the method on multi-session datasets containing widefield calcium imaging recordings across the dorsal cortex. Through guiding the diffusion model to activate individual latent factors, we verify that the neural dynamics of latent factors in the disentangled neural subspace provide interpretable quantifications of the behaviors of interest. At the same time, the neural subspace in BeNeDiff demonstrates high disentanglement and neural reconstruction quality.
Authors: Kuldeep Singh, Simerjot Kaur, Charese Smiley
Abstract: Financial decision-making hinges on the analysis of relevant information embedded in the enormous volume of documents in the financial domain. To address this challenge, we developed FinQAPT, an end-to-end pipeline that streamlines the identification of relevant financial reports based on a query, extracts pertinent context, and leverages Large Language Models (LLMs) to perform downstream tasks. To evaluate the pipeline, we experimented with various techniques to optimize the performance of each module using the FinQA dataset. We introduced a novel clustering-based negative sampling technique to enhance context extraction and a novel prompting method called Dynamic N-shot Prompting to boost the numerical question-answering capabilities of LLMs. At the module level, we achieved state-of-the-art accuracy on FinQA, attaining an accuracy of 80.6%. However, at the pipeline level, we observed decreased performance due to challenges in extracting relevant context from financial reports. We conducted a detailed error analysis of each module and the end-to-end pipeline, pinpointing specific challenges that must be addressed to develop a robust solution for handling complex financial tasks.
Authors: Xun Jiang, Feng Li, Han Zhao, Jiaying Wang, Jun Shao, Shihao Xu, Shu Zhang, Weiling Chen, Xavier Tang, Yize Chen, Mengyue Wu, Weizhi Ma, Mengdi Wang, Tianqiao Chen
Abstract: Large language models (LLMs) like GPTs, trained on vast datasets, have demonstrated impressive capabilities in language understanding, reasoning, and planning, achieving human-level performance in various tasks. Most studies focus on enhancing these models by training on ever-larger datasets to build more powerful foundation models. While training stronger models is important, enabling models to evolve during inference is equally crucial, a process we refer to as AI self-evolution. Unlike large-scale training, self-evolution may rely on limited data or interactions. Inspired by the columnar organization of the human cerebral cortex, we hypothesize that AI models could develop cognitive abilities and build internal representations through iterative interactions with their environment. To achieve this, models need long-term memory (LTM) to store and manage processed interaction data. LTM supports self-evolution by representing diverse experiences across environments and agents. In this report, we explore AI self-evolution and its potential to enhance models during inference. We examine LTM's role in lifelong learning, allowing models to evolve based on accumulated interactions. We outline the structure of LTM and the systems needed for effective data retention and representation. We also classify approaches for building personalized models with LTM data and show how these models achieve self-evolution through interaction. Using LTM, our multi-agent framework OMNE achieved first place on the GAIA benchmark, demonstrating LTM's potential for AI self-evolution. Finally, we present a roadmap for future research, emphasizing the importance of LTM for advancing AI technology and its practical applications.
Authors: Luping Wang, Sheng Chen, Linnan Jiang, Shu Pan, Runze Cai, Sen Yang, Fei Yang
Abstract: The large models, as predicted by scaling raw forecasts, have made groundbreaking progress in many fields, particularly in natural language generation tasks, where they have approached or even surpassed human levels. However, the unprecedented scale of their parameters brings significant computational and storage costs. These large models require substantial computational resources and GPU memory to operate. When adapting large models to specific downstream tasks, their massive parameter scale poses a significant challenge in fine-tuning on hardware platforms with limited computational power and GPU memory. To address this issue, Parameter-Efficient Fine-Tuning (PEFT) offers a practical solution by efficiently adjusting the parameters of large pre-trained models to suit various downstream tasks. Specifically, PEFT adjusts the parameters of pre-trained large models to adapt to specific tasks or domains, minimizing the introduction of additional parameters and the computational resources required. This review mainly introduces the preliminary knowledge of PEFT, the core ideas and principles of various PEFT algorithms, the applications of PEFT, and potential future research directions. By reading this review, we believe that interested parties can quickly grasp the PEFT methodology, thereby accelerating its development and innovation.
Authors: Camilo Espinosa-Curilem, Millaray Curilem, Daniel Basualto
Abstract: In volcano monitoring, effective recognition of seismic events is essential for understanding volcanic activity and raising timely warning alerts. Traditional methods rely on manual analysis, which can be subjective and labor-intensive. Furthermore, current automatic approaches often tackle detection and classification separately, mostly rely on single station information and generally require tailored preprocessing and representations to perform predictions. These limitations often hinder their application to real-time monitoring and utilization across different volcano conditions. This study introduces a novel approach that utilizes Semantic Segmentation models to automate seismic event recognition by applying a straight forward transformation of multi-channel 1D signals into 2D representations, enabling their use as images. Our framework employs a data-driven, end-to-end design that integrates multi-station seismic data with minimal preprocessing, performing both detection and classification simultaneously for five seismic event classes. We evaluated four state-of-the-art segmentation models (UNet, UNet++, DeepLabV3+ and SwinUNet) on approximately 25.000 seismic events recorded at four different Chilean volcanoes: Nevados del Chill\'an Volcanic Complex, Laguna del Maule, Villarrica and Puyehue-Cord\'on Caulle. Among these models, the UNet architecture was identified as the most effective model, achieving mean F1 and Intersection over Union (IoU) scores of up to 0.91 and 0.88, respectively, and demonstrating superior noise robustness and model flexibility to unseen volcano datasets.
Authors: Marcel Roth, Micha V. Nowak, Adrian Krenzer, Frank Puppe
Abstract: Video capsule endoscopy has transformed gastrointestinal endoscopy (GIE) diagnostics by offering a non-invasive method for capturing detailed images of the gastrointestinal tract, enabling early disease detection. However, its potential is limited by the sheer volume of images generated during the imaging procedure, which can take anywhere from 6-8 hours and often produce up to 1 million images, necessitating automated analysis. Additionally, the variability of these images, combined with the need for expert annotations and the scarcity of large, high-quality labeled datasets, constrains the effectiveness of current medical image analysis models. To address this, we introduce a novel large gastrointestinal endoscopy dataset, called EndoExtend24, created by merging and re-stratifying the train/test splits of ten existing public and private datasets, ensuring no overlap of patient data across splits. EndoExtend24 includes over 226,000 labeled images, as well as dynamic class mappings, which allow unified training across datasets with differing labeling granularity, supporting up to 123 distinct pathological findings. Further, we propose to leverage domain adaptive pre-training of foundation models in computer vision trained with self-supervision on generic image data, to adapt them to the task of GIE medical diagnosis. Specifically, the EVA-02 model, which is based on the vision transformer architecture and was trained on ImageNet-22k with masked image modeling (using EVA-CLIP as a MIM teacher), is pre-trained on the novel EndoExtend24 dataset to achieve domain adaptation, and finally trained on the Capsule Endoscopy 2024 Challenge dataset. Experimental results demonstrate strong performance with an F1 score of 0.88, an improvement of about 39% over the baseline model's F1 score of 0.49. Additionally, the model achieved a macro AUC score of 0.993 and a balanced accuracy of 89.3%.
Authors: Yuanxi Wang, Zuowen Wang, Shih-Chii Liu
Abstract: This paper presents an efficient deep learning solution for decoding motor movements from neural recordings in non-human primates. An Autoencoder Gated Recurrent Unit (AEGRU) model was adopted as the model architecture for this task. The autoencoder is only used during the training stage to achieve better generalization. Together with the preprocessing techniques, our model achieved 0.71 $R^2$ score, surpassing the baseline models in Neurobench and is ranked first for $R^2$ in the IEEE BioCAS 2024 Grand Challenge on Neural Decoding. Model pruning is also applied leading to a reduction of 41.4% of the multiply-accumulate (MAC) operations with little change in the $R^2$ score compared to the unpruned model.
Authors: Yoel Shoshan, Moshiko Raboh, Michal Ozery-Flato, Vadim Ratner, Alex Golts, Jeffrey K. Weber, Ella Barkan, Simona Rabinovici-Cohen, Sagi Polaczek, Ido Amos, Ben Shapira, Liam Hazan, Matan Ninio, Sivan Ravid, Michael M. Danziger, Joseph A. Morrone, Parthasarathy Suryanarayanan, Michal Rosen-Zvi, Efrat Hexter
Abstract: Drug discovery typically consists of multiple steps, including identifying a target protein key to a disease's etiology, validating that interacting with this target could prevent symptoms or cure the disease, discovering a small molecule or biologic therapeutic to interact with it, and optimizing the candidate molecule through a complex landscape of required properties. Drug discovery related tasks often involve prediction and generation while considering multiple entities that potentially interact, which poses a challenge for typical AI models. For this purpose we present MAMMAL - Molecular Aligned Multi-Modal Architecture and Language - a method that we applied to create a versatile multi-task multi-align foundation model that learns from large-scale biological datasets (2 billion samples) across diverse modalities, including proteins, small molecules, and genes. We introduce a prompt syntax that supports a wide range of classification, regression, and generation tasks. It allows combining different modalities and entity types as inputs and/or outputs. Our model handles combinations of tokens and scalars and enables the generation of small molecules and proteins, property prediction, and transcriptomic lab test predictions. We evaluated the model on 11 diverse downstream tasks spanning different steps within a typical drug discovery pipeline, where it reaches new SOTA in 9 tasks and is comparable to SOTA in 2 tasks. This performance is achieved while using a unified architecture serving all tasks, in contrast to the original SOTA performance achieved using tailored architectures. The model code and pretrained weights are publicly available at https://github.com/BiomedSciAI/biomed-multi-alignment and https://huggingface.co/ibm/biomed.omics.bl.sm.ma-ted-458m.
URLs: https://github.com/BiomedSciAI/biomed-multi-alignment, https://huggingface.co/ibm/biomed.omics.bl.sm.ma-ted-458m.
Authors: Jerry Yao-Chieh Hu, Dennis Wu, Han Liu
Abstract: We study the optimal memorization capacity of modern Hopfield models and Kernelized Hopfield Models (KHMs), a transformer-compatible class of Dense Associative Memories. We present a tight analysis by establishing a connection between the memory configuration of KHMs and spherical codes from information theory. Specifically, we treat the stored memory set as a specialized spherical code. This enables us to cast the memorization problem in KHMs into a point arrangement problem on a hypersphere. We show that the optimal capacity of KHMs occurs when the feature space allows memories to form an optimal spherical code. This unique perspective leads to: (i) An analysis of how KHMs achieve optimal memory capacity, and identify corresponding necessary conditions. Importantly, we establish an upper capacity bound that matches the well-known exponential lower bound in the literature. This provides the first tight and optimal asymptotic memory capacity for modern Hopfield models. (ii) A sub-linear time algorithm $\mathtt{U}\text{-}\mathtt{Hop}$+ to reach KHMs' optimal capacity. (iii) An analysis of the scaling behavior of the required feature dimension relative to the number of stored memories. These efforts improve both the retrieval capability of KHMs and the representation learning of corresponding transformers. Experimentally, we provide thorough numerical results to back up theoretical findings.
Authors: Yining Hong, Beide Liu, Maxine Wu, Yuanhao Zhai, Kai-Wei Chang, Linjie Li, Kevin Lin, Chung-Ching Lin, Jianfeng Wang, Zhengyuan Yang, Yingnian Wu, Lijuan Wang
Abstract: Human beings are endowed with a complementary learning system, which bridges the slow learning of general world dynamics with fast storage of episodic memory from a new experience. Previous video generation models, however, primarily focus on slow learning by pre-training on vast amounts of data, overlooking the fast learning phase crucial for episodic memory storage. This oversight leads to inconsistencies across temporally distant frames when generating longer videos, as these frames fall beyond the model's context window. To this end, we introduce SlowFast-VGen, a novel dual-speed learning system for action-driven long video generation. Our approach incorporates a masked conditional video diffusion model for the slow learning of world dynamics, alongside an inference-time fast learning strategy based on a temporal LoRA module. Specifically, the fast learning process updates its temporal LoRA parameters based on local inputs and outputs, thereby efficiently storing episodic memory in its parameters. We further propose a slow-fast learning loop algorithm that seamlessly integrates the inner fast learning loop into the outer slow learning loop, enabling the recall of prior multi-episode experiences for context-aware skill learning. To facilitate the slow learning of an approximate world model, we collect a large-scale dataset of 200k videos with language action annotations, covering a wide range of scenarios. Extensive experiments show that SlowFast-VGen outperforms baselines across various metrics for action-driven video generation, achieving an FVD score of 514 compared to 782, and maintaining consistency in longer videos, with an average of 0.37 scene cuts versus 0.89. The slow-fast learning loop algorithm significantly enhances performances on long-horizon planning tasks as well. Project Website: https://slowfast-vgen.github.io
Authors: Yuxiang Wei, Federico Cassano, Jiawei Liu, Yifeng Ding, Naman Jain, Zachary Mueller, Harm de Vries, Leandro von Werra, Arjun Guha, Lingming Zhang
Abstract: Instruction tuning is a supervised fine-tuning approach that significantly improves the ability of large language models (LLMs) to follow human instructions. We propose SelfCodeAlign, the first fully transparent and permissive pipeline for self-aligning code LLMs without extensive human annotations or distillation. SelfCodeAlign employs the same base model for inference throughout the data generation process. It first extracts diverse coding concepts from high-quality seed snippets to generate new tasks. It then samples multiple responses per task, pairs each with test cases, and validates them in a sandbox environment. Finally, passing examples are selected for instruction tuning. In our primary experiments, we use SelfCodeAlign with CodeQwen1.5-7B to generate a dataset of 74k instruction-response pairs. Finetuning on this dataset leads to a model that achieves a 67.1 pass@1 on HumanEval+, surpassing CodeLlama-70B-Instruct despite being ten times smaller. Across all benchmarks, this finetuned model consistently outperforms the original version trained with OctoPack, the previous state-of-the-art method for instruction tuning without human annotations or distillation. Additionally, we show that SelfCodeAlign is effective across LLMs of various sizes, from 3B to 33B, and that the base models can benefit more from alignment with their own data distribution. We further validate each component's effectiveness in our pipeline, showing that SelfCodeAlign outperforms both direct distillation from GPT-4o and leading GPT-3.5-based distillation methods, such as OSS-Instruct and Evol-Instruct. SelfCodeAlign has also led to the creation of StarCoder2-Instruct, the first fully transparent, permissively licensed, and self-aligned code LLM that achieves state-of-the-art coding performance.