Authors: C. P. Batuwatta-Gamage (Queensland University of Technology), H. Jeong (Queensland University of Technology), HCP Karunasena (Queensland University of Technology, University of Ruhuna, Sri Lanka), M. A. Karim (Queensland University of Technology), C. M. Rathnayaka (Queensland University of Technology, University of the Sunshine Coast), Y. T. Gu (Queensland University of Technology)
Abstract: This review examines the current state of research on microscale cellular changes during the drying of plant-based food materials (PBFM), with particular emphasis on computational modelling approaches. The review addresses the critical need for advanced computational methods in microscale investigations. We systematically analyse experimental studies in PBFM drying, highlighting their contributions and limitations in capturing cellular-level phenomena, including challenges in data acquisition and measurement accuracy under varying drying conditions. The evolution of computational models for microstructural investigations is thoroughly examined, from traditional numerical methods to contemporary state-of-the-art approaches, with specific focus on their ability to handle the complex, nonlinear properties of plant cellular materials. Special attention is given to the emergence of data-driven models and their limitations in predicting microscale cellular behaviour during PBFM drying, particularly addressing challenges in dataset acquisition and model generalization. The review provides an in-depth analysis of Physics-Informed Machine Learning (PIML) frameworks, examining their theoretical foundations, current applications in related fields, and unique advantages in combining physical principles with neural network architectures. Through this comprehensive assessment, we identify critical gaps in existing methodologies, evaluate the trade-offs between different modelling approaches, and provide insights into future research directions for improving our understanding of cellular-level transformations during PBFM drying processes. The review concludes with recommendations for integrating experimental and computational approaches to advance the field of food preservation technology.
Authors: Jacob Adamczyk, Volodymyr Makarenko, Stas Tiomkin, Rahul V. Kulkarni
Abstract: The average-reward formulation of reinforcement learning (RL) has drawn increased interest in recent years due to its ability to solve temporally-extended problems without discounting. Independently, RL algorithms have benefited from entropy-regularization: an approach used to make the optimal policy stochastic, thereby more robust to noise. Despite the distinct benefits of the two approaches, the combination of entropy regularization with an average-reward objective is not well-studied in the literature and there has been limited development of algorithms for this setting. To address this gap in the field, we develop algorithms for solving entropy-regularized average-reward RL problems with function approximation. We experimentally validate our method, comparing it with existing algorithms on standard benchmarks for RL.
Authors: Jacob Adamczyk
Abstract: In reinforcement learning, the value function is typically trained to solve the Bellman equation, which connects the current value to future values. This temporal dependency hints that the value function may contain implicit information about the environment's transition dynamics. By rearranging the Bellman equation, we show that a converged value function encodes a model of the underlying dynamics of the environment. We build on this insight to propose a simple method for inferring dynamics models directly from the value function, potentially mitigating the need for explicit model learning. Furthermore, we explore the challenges of next-state identifiability, discussing conditions under which the inferred dynamics model is well-defined. Our work provides a theoretical foundation for leveraging value functions in dynamics modeling and opens a new avenue for bridging model-free and model-based reinforcement learning.
Authors: Karina Zadorozhny, Kangway V. Chuang, Bharath Sathappan, Ewan Wallace, Vishnu Sresht, Colin A. Grambow
Abstract: Accurate prediction of molecular activities is crucial for efficient drug discovery, yet remains challenging due to limited and noisy datasets. We introduce Similarity-Quantized Relative Learning (SQRL), a learning framework that reformulates molecular activity prediction as relative difference learning between structurally similar pairs of compounds. SQRL uses precomputed molecular similarities to enhance training of graph neural networks and other architectures, and significantly improves accuracy and generalization in low-data regimes common in drug discovery. We demonstrate its broad applicability and real-world potential through benchmarking on public datasets as well as proprietary industry data. Our findings demonstrate that leveraging similarity-aware relative differences provides an effective paradigm for molecular activity prediction.
Authors: Alireza Ghaffari, Sharareh Younesian, Boxing Chen, Vahid Partovi Nia, Masoud Asgharian
Abstract: As Large Language Models (LLMs) become increasingly computationally complex, developing efficient deployment strategies, such as quantization, becomes crucial. State-of-the-art Post-training Quantization (PTQ) techniques often rely on calibration processes to maintain the accuracy of these models. However, while these calibration techniques can enhance performance in certain domains, they may not be as effective in others. This paper aims to draw attention to robust statistical approaches that can mitigate such issues. We propose a weight-adaptive PTQ method that can be considered a precursor to calibration-based PTQ methods, guiding the quantization process to preserve the distribution of weights by minimizing the Kullback-Leibler divergence between the quantized weights and the originally trained weights. This minimization ensures that the quantized model retains the Shannon information content of the original model to a great extent, guaranteeing robust and efficient deployment across many tasks. As such, our proposed approach can perform on par with most common calibration-based PTQ methods, establishing a new pre-calibration step for further adjusting the quantized weights with calibration. We show that our pre-calibration results achieve the same accuracy as some existing calibration-based PTQ methods on various LLMs.
Authors: Tong Liu, Hadi Meidani
Abstract: Solving traffic assignment problem for large networks is computationally challenging when conventional optimization-based methods are used. In our research, we develop an innovative surrogate model for a traffic assignment when multi-class vehicles are involved. We do so by employing heterogeneous graph neural networks which use a multiple-view graph attention mechanism tailored to different vehicle classes, along with additional links connecting origin-destination pairs. We also integrate the node-based flow conservation law into the loss function. As a result, our model adheres to flow conservation while delivering highly accurate predictions for link flows and utilization ratios. Through numerical experiments conducted on urban transportation networks, we demonstrate that our model surpasses traditional neural network approaches in convergence speed and predictive accuracy in both user equilibrium and system optimal versions of traffic assignment.
Authors: Pierfrancesco Beneventano, Blake Woodworth
Abstract: We study the gradient descent (GD) dynamics of a depth-2 linear neural network with a single input and output. We show that GD converges at an explicit linear rate to a global minimum of the training loss, even with a large stepsize -- about $2/\textrm{sharpness}$. It still converges for even larger stepsizes, but may do so very slowly. We also characterize the solution to which GD converges, which has lower norm and sharpness than the gradient flow solution. Our analysis reveals a trade off between the speed of convergence and the magnitude of implicit regularization. This sheds light on the benefits of training at the ``Edge of Stability'', which induces additional regularization by delaying convergence and may have implications for training more complex models.
Authors: Amit Kumar Bhuyan, Hrishikesh Dutta, Subir Biswas
Abstract: This paper introduces an Unmanned Aerial Vehicle - enabled content management architecture that is suitable for critical content access in communities of users that are communication-isolated during diverse types of disaster scenarios. The proposed architecture leverages a hybrid network of stationary anchor UAVs and mobile Micro-UAVs for ubiquitous content dissemination. The anchor UAVs are equipped with both vertical and lateral communication links, and they serve local users, while the mobile micro-ferrying UAVs extend coverage across communities with increased mobility. The focus is on developing a content dissemination system that dynamically learns optimal caching policies to maximize content availability. The core innovation is an adaptive content dissemination framework based on distributed Federated Multi-Armed Bandit learning. The goal is to optimize UAV content caching decisions based on geo-temporal content popularity and user demand variations. A Selective Caching Algorithm is also introduced to reduce redundant content replication by incorporating inter-UAV information sharing. This method strategically preserves the uniqueness in user preferences while amalgamating the intelligence across a distributed learning system. This approach improves the learning algorithm's ability to adapt to diverse user preferences. Functional verification and performance evaluation confirm the proposed architecture's utility across different network sizes, UAV swarms, and content popularity patterns.
Authors: Lingjing Kong, Guangyi Chen, Petar Stojanov, Haoxuan Li, Eric P. Xing, Kun Zhang
Abstract: Canonical work handling distribution shifts typically necessitates an entire target distribution that lands inside the training distribution. However, practical scenarios often involve only a handful of target samples, potentially lying outside the training support, which requires the capability of extrapolation. In this work, we aim to provide a theoretical understanding of when extrapolation is possible and offer principled methods to achieve it without requiring an on-support target distribution. To this end, we formulate the extrapolation problem with a latent-variable model that embodies the minimal change principle in causal mechanisms. Under this formulation, we cast the extrapolation problem into a latent-variable identification problem. We provide realistic conditions on shift properties and the estimation objectives that lead to identification even when only one off-support target sample is available, tackling the most challenging scenarios. Our theory reveals the intricate interplay between the underlying manifold's smoothness and the shift properties. We showcase how our theoretical results inform the design of practical adaptation algorithms. Through experiments on both synthetic and real-world data, we validate our theoretical findings and their practical implications.
Authors: M. Murat Yaslioglu
Abstract: This work introduces a novel Retention Layer mechanism for Transformer based architectures, addressing their inherent lack of intrinsic retention capabilities. Unlike human cognition, which can encode and dynamically recall symbolic templates, Generative Pretrained Transformers rely solely on fixed pretrained weights and ephemeral context windows, limiting their adaptability. The proposed Retention Layer incorporates a persistent memory module capable of real time data population, dynamic recall, and guided output generation. This enhancement allows models to store, update, and reuse observed patterns across sessions, enabling incremental learning and bridging the gap between static pretraining and dynamic, context sensitive adaptation. The Retention Layer design parallels social learning processes, encompassing attention, retention, reproduction, and motivation stages. Technically, it integrates a memory attention mechanism and episodic buffers to manage memory scalability, mitigate overfitting, and ensure efficient recall. Applications span adaptive personal assistants, real time fraud detection, autonomous robotics, content moderation, and healthcare diagnostics. In each domain, the retention mechanism enables systems to learn incrementally, personalize outputs, and respond to evolving real world challenges effectively. By emulating key aspects of human learning, this retention enhanced architecture fosters a more fluid and responsive AI paradigm, paving the way for dynamic, session aware models that extend the capabilities of traditional Transformers into domains requiring continual adaptation.
Authors: Zuoyu Yan, Qi Zhao, Ze Ye, Tengfei Ma, Liangcai Gao, Zhi Tang, Yusu Wang, Chao Chen
Abstract: Representation learning on graphs is a fundamental problem that can be crucial in various tasks. Graph neural networks, the dominant approach for graph representation learning, are limited in their representation power. Therefore, it can be beneficial to explicitly extract and incorporate high-order topological and geometric information into these models. In this paper, we propose a principled approach to extract the rich connectivity information of graphs based on the theory of persistent homology. Our method utilizes the topological features to enhance the representation learning of graph neural networks and achieve state-of-the-art performance on various node classification and link prediction benchmarks. We also explore the option of end-to-end learning of the topological features, i.e., treating topological computation as a differentiable operator during learning. Our theoretical analysis and empirical study provide insights and potential guidelines for employing topological features in graph learning tasks.
Authors: Surbhi Goel, Adam R. Klivans, Konstantinos Stavropoulos, Arsen Vasilyan
Abstract: We pose a fundamental question in computational learning theory: can we efficiently test whether a training set satisfies the assumptions of a given noise model? This question has remained unaddressed despite decades of research on learning in the presence of noise. In this work, we show that this task is tractable and present the first efficient algorithm to test various noise assumptions on the training data. To model this question, we extend the recently proposed testable learning framework of Rubinfeld and Vasilyan (2023) and require a learner to run an associated test that satisfies the following two conditions: (1) whenever the test accepts, the learner outputs a classifier along with a certificate of optimality, and (2) the test must pass for any dataset drawn according to a specified modeling assumption on both the marginal distribution and the noise model. We then consider the problem of learning halfspaces over Gaussian marginals with Massart noise (where each label can be flipped with probability less than $1/2$ depending on the input features), and give a fully-polynomial time testable learning algorithm. We also show a separation between the classical setting of learning in the presence of structured noise and testable learning. In fact, for the simple case of random classification noise (where each label is flipped with fixed probability $\eta = 1/2$), we show that testable learning requires super-polynomial time while classical learning is trivial.
Authors: Marcell T. Kurbucz, Bal\'azs Haj\'os, Bal\'azs P. Halmos, Vince \'A. Moln\'ar, Antal Jakov\'ac
Abstract: Time series classification (TSC) is fundamental in numerous domains, including finance, healthcare, and environmental monitoring. However, traditional TSC methods often struggle with the inherent complexity and variability of time series data. Building on our previous work with the linear law-based transformation (LLT) - which improved classification accuracy by transforming the feature space based on key data patterns - we introduce adaptive law-based transformation (ALT). ALT enhances LLT by incorporating variable-length shifted time windows, enabling it to capture distinguishing patterns of various lengths and thereby handle complex time series more effectively. By mapping features into a linearly separable space, ALT provides a fast, robust, and transparent solution that achieves state-of-the-art performance with only a few hyperparameters.
Authors: Dareen Alharthi, Mahsa Zamani, Bhiksha Raj, Rita Singh
Abstract: Voice biometric tasks, such as age estimation require modeling the often complex relationship between voice features and the biometric variable. While deep learning models can handle such complexity, they typically require large amounts of accurately labeled data to perform well. Such data are often scarce for biometric tasks such as voice-based age prediction. On the other hand, simpler models like linear regression can work with smaller datasets but often fail to generalize to the underlying non-linear patterns present in the data. In this paper we propose the Tessellated Linear Model (TLM), a piecewise linear approach that combines the simplicity of linear models with the capacity of non-linear functions. TLM tessellates the feature space into convex regions and fits a linear model within each region. We optimize the tessellation and the linear models using a hierarchical greedy partitioning. We evaluated TLM on the TIMIT dataset on the task of age prediction from voice, where it outperformed state-of-the-art deep learning models.
Authors: James Gong, Bruce Li, Waleed Abdulla
Abstract: Backpropagation is the standard method for achieving state-of-the-art accuracy in neural network training, but it often imposes high memory costs and lacks biological plausibility. In this paper, we introduce the Mono-Forward algorithm, a purely local layerwise learning method inspired by Hinton's Forward-Forward framework. Unlike backpropagation, Mono-Forward optimizes each layer solely with locally available information, eliminating the reliance on global error signals. We evaluated Mono-Forward on multi-layer perceptrons and convolutional neural networks across multiple benchmarks, including MNIST, Fashion-MNIST, CIFAR-10, and CIFAR-100. The test results show that Mono-Forward consistently matches or surpasses the accuracy of backpropagation across all tasks, with significantly reduced and more even memory usage, better parallelizability, and a comparable convergence rate.
Authors: Liu Yang, Ziqian Lin, Kangwook Lee, Dimitris Papailiopoulos, Robert Nowak
Abstract: In-context learning is a remarkable capability of transformers, referring to their ability to adapt to specific tasks based on a short history or context. Previous research has found that task-specific information is locally encoded within models, though their emergence and functionality remain unclear due to opaque pre-training processes. In this work, we investigate the formation of task vectors in a controlled setting, using models trained from scratch on synthetic datasets. Our findings confirm that task vectors naturally emerge under certain conditions, but the tasks may be relatively weakly and/or non-locally encoded within the model. To promote strong task vectors encoded at a prescribed location within the model, we propose an auxiliary training mechanism based on a task vector prompting loss (TVP-loss). This method eliminates the need to search for task-correlated encodings within the trained model and demonstrably improves robustness and generalization.
Authors: Ariel D. Procaccia, Benjamin Schiffer, Shirley Zhang
Abstract: A key challenge in training Large Language Models (LLMs) is properly aligning them with human preferences. Reinforcement Learning with Human Feedback (RLHF) uses pairwise comparisons from human annotators to train reward functions and has emerged as a popular alignment method. However, input datasets in RLHF are not necessarily balanced in the types of questions and answers that are included. Therefore, we want RLHF algorithms to perform well even when the set of alternatives is not uniformly distributed. Drawing on insights from social choice theory, we introduce robustness to approximate clones, a desirable property of RLHF algorithms which requires that adding near-duplicate alternatives does not significantly change the learned reward function. We first demonstrate that the standard RLHF algorithm based on regularized maximum likelihood estimation (MLE) fails to satisfy this property. We then propose the weighted MLE, a new RLHF algorithm that modifies the standard regularized MLE by weighting alternatives based on their similarity to other alternatives. This new algorithm guarantees robustness to approximate clones while preserving desirable theoretical properties.
Authors: Yinkai Wang, Jiaxing He, Yuanqi Du, Xiaohui Chen, Jianan Canal Li, Li-Ping Liu, Xiaolin Xu, Soha Hassoun
Abstract: We consider the protein sequence engineering problem, which aims to find protein sequences with high fitness levels, starting from a given wild-type sequence. Directed evolution has been a dominating paradigm in this field which has an iterative process to generate variants and select via experimental feedback. We demonstrate large language models (LLMs), despite being trained on massive texts, are secretly protein sequence optimizers. With a directed evolutionary method, LLM can perform protein engineering through Pareto and experiment-budget constrained optimization, demonstrating success on both synthetic and experimental fitness landscapes.
Authors: Liangwewi Nathan Zheng, Wei Emma Zhang, Lin Yue, Miao Xu, Olaf Maennel, Weitong Chen
Abstract: Kolmogorov-Arnold Neural Networks (KANs) have gained significant attention in the machine learning community. However, their implementation often suffers from poor training stability and heavy trainable parameter. Furthermore, there is limited understanding of the behavior of the learned activation functions derived from B-splines. In this work, we analyze the behavior of KANs through the lens of spline knots and derive the lower and upper bound for the number of knots in B-spline-based KANs. To address existing limitations, we propose a novel Free Knots KAN that enhances the performance of the original KAN while reducing the number of trainable parameters to match the trainable parameter scale of standard Multi-Layer Perceptrons (MLPs). Additionally, we introduce new a training strategy to ensure $C^2$ continuity of the learnable spline, resulting in smoother activation compared to the original KAN and improve the training stability by range expansion. The proposed method is comprehensively evaluated on 8 datasets spanning various domains, including image, text, time series, multimodal, and function approximation tasks. The promising results demonstrates the feasibility of KAN-based network and the effectiveness of proposed method.
Authors: Ying Qian, \'Eric Marty, Avranil Basu, Eamon B. O'Dea, Xianqiao Wang, Spencer Fox, Pejman Rohani, John M. Drake, He Li
Abstract: Accurate forecasting of contagious illnesses has become increasingly important to public health policymaking, and better prediction could prevent the loss of millions of lives. To better prepare for future pandemics, it is essential to improve forecasting methods and capabilities. In this work, we propose a new infectious disease forecasting model based on physics-informed neural networks (PINNs), an emerging area of scientific machine learning. The proposed PINN model incorporates dynamical systems representations of disease transmission into the loss function, thereby assimilating epidemiological theory and data using neural networks (NNs). Our approach is designed to prevent model overfitting, which often occurs when training deep learning models with observation data alone. In addition, we employ an additional sub-network to account for mobility, vaccination, and other covariates that influence the transmission rate, a key parameter in the compartment model. To demonstrate the capability of the proposed model, we examine the performance of the model using state-level COVID-19 data in California. Our simulation results show that predictions of PINN model on the number of cases, deaths, and hospitalizations are consistent with existing benchmarks. In particular, the PINN model outperforms the basic NN model and naive baseline forecast. We also show that the performance of the PINN model is comparable to a sophisticated Gaussian infection state space with time dependence (GISST) forecasting model that integrates the compartment model with a data observation model and a regression model for inferring parameters in the compartment model. Nonetheless, the PINN model offers a simpler structure and is easier to implement. Our results show that the proposed forecaster could potentially serve as a new computational tool to enhance the current capacity of infectious disease forecasting.
Authors: Seohyun Lee, Wenzhi Fang, Anindya Bijoy Das, Seyyedali Hosseinalipour, David J. Love, Christopher G. Brinton
Abstract: Federated learning (FL) is vulnerable to backdoor attacks, where adversaries alter model behavior on target classification labels by embedding triggers into data samples. While these attacks have received considerable attention in horizontal FL, they are less understood for vertical FL (VFL), where devices hold different features of the samples, and only the server holds the labels. In this work, we propose a novel backdoor attack on VFL which (i) does not rely on gradient information from the server and (ii) considers potential collusion among multiple adversaries for sample selection and trigger embedding. Our label inference model augments variational autoencoders with metric learning, which adversaries can train locally. A consensus process over the adversary graph topology determines which datapoints to poison. We further propose methods for trigger splitting across the adversaries, with an intensity-based implantation scheme skewing the server towards the trigger. Our convergence analysis reveals the impact of backdoor perturbations on VFL indicated by a stationarity gap for the trained model, which we verify empirically as well. We conduct experiments comparing our attack with recent backdoor VFL approaches, finding that ours obtains significantly higher success rates for the same main task performance despite not using server information. Additionally, our results verify the impact of collusion on attack performance.
Authors: Zichang Ge, Changyu Chen, Arunesh Sinha, Pradeep Varakantham
Abstract: In real-world sequential decision making tasks like autonomous driving, robotics, and healthcare, learning from observed state-action trajectories is critical for tasks like imitation, classification, and clustering. For example, self-driving cars must replicate human driving behaviors, while robots and healthcare systems benefit from modeling decision sequences, whether or not they come from expert data. Existing trajectory encoding methods often focus on specific tasks or rely on reward signals, limiting their ability to generalize across domains and tasks. Inspired by the success of embedding models like CLIP and BERT in static domains, we propose a novel method for embedding state-action trajectories into a latent space that captures the skills and competencies in the dynamic underlying decision-making processes. This method operates without the need for reward labels, enabling better generalization across diverse domains and tasks. Our contributions are threefold: (1) We introduce a trajectory embedding approach that captures multiple abilities from state-action data. (2) The learned embeddings exhibit strong representational power across downstream tasks, including imitation, classification, clustering, and regression. (3) The embeddings demonstrate unique properties, such as controlling agent behaviors in IQ-Learn and an additive structure in the latent space. Experimental results confirm that our method outperforms traditional approaches, offering more flexible and powerful trajectory representations for various applications. Our code is available at https://github.com/Erasmo1015/vte.
Authors: Derek S. Prijatelj (University of Notre Dame), Timothy J. Ireland (Independent Researcher), Walter J. Scheirer (University of Notre Dame)
Abstract: A machine learning tasks from observations must encounter and process uncertainty and novelty, especially when it is expected to maintain performance when observing new information and to choose the best fitting hypothesis to the currently observed information. In this context, some key questions arise: what is information, how much information did the observations provide, how much information is required to identify the data-generating process, how many observations remain to get that information, and how does a predictor determine that it has observed novel information? This paper strengthens existing answers to these questions by formalizing the notion of "identifiable information" that arises from the language used to express the relationship between distinct states. Model identifiability and sample complexity are defined via computation of an indicator function over a set of hypotheses. Their properties and asymptotic statistics are described for data-generating processes ranging from deterministic processes to ergodic stationary stochastic processes. This connects the notion of identifying information in finite steps with asymptotic statistics and PAC-learning. The indicator function's computation naturally formalizes novel information and its identification from observations with respect to a hypothesis set. We also proved that computable PAC-Bayes learners' sample complexity distribution is determined by its moments in terms of the the prior probability distribution over a fixed finite hypothesis set.
Authors: Michael J. Zellinger, Matt Thomson
Abstract: Understanding the reliability of large language models (LLMs) has recently garnered significant attention. Given LLMs' propensity to hallucinate, as well as their high sensitivity to prompt design, it is already challenging to predict the performance of an individual LLM. However, the problem becomes more complex for compound LLM systems such as cascades, where in addition to each model's standalone performance, we must understand how the error rates of different models interact. In this paper, we present a probabilistic model for the joint performance distribution of a sequence of LLMs, which enables a framework for rationally tuning the confidence thresholds of a LLM cascade using continuous optimization. Compared to selecting confidence thresholds using grid search, our parametric Markov-copula model significantly improves runtime scaling with respect to the length of the cascade and the desired resolution of the cost-error curve, turning them from intractable into low-order polynomial. In addition, the optimal thresholds computed using our continuous optimization-based algorithm increasingly outperform those found via grid search as cascade length grows, improving the area under the cost-error curve by 1.9% on average for cascades consisting of at least three models. Overall, our Markov-copula model provides a rational basis for tuning LLM cascade performance and points to the potential of probabilistic methods in analyzing LLM systems.
Authors: Xianghu Yue, Yiming Chen, Xueyi Zhang, Xiaoxue Gao, Mengling Feng, Mingrui Lao, Huiping Zhuang, Haizhou Li
Abstract: Multi-modal class-incremental learning (MMCIL) seeks to leverage multi-modal data, such as audio-visual and image-text pairs, thereby enabling models to learn continuously across a sequence of tasks while mitigating forgetting. While existing studies primarily focus on the integration and utilization of multi-modal information for MMCIL, a critical challenge remains: the issue of missing modalities during incremental learning phases. This oversight can exacerbate severe forgetting and significantly impair model performance. To bridge this gap, we propose PAL, a novel exemplar-free framework tailored to MMCIL under missing-modality scenarios. Concretely, we devise modality-specific prompts to compensate for missing information, facilitating the model to maintain a holistic representation of the data. On this foundation, we reformulate the MMCIL problem into a Recursive Least-Squares task, delivering an analytical linear solution. Building upon these, PAL not only alleviates the inherent under-fitting limitation in analytic learning but also preserves the holistic representation of missing-modality data, achieving superior performance with less forgetting across various multi-modal incremental scenarios. Extensive experiments demonstrate that PAL significantly outperforms competitive methods across various datasets, including UPMC-Food101 and N24News, showcasing its robustness towards modality absence and its anti-forgetting ability to maintain high incremental accuracy.
Authors: Hwijae Son
Abstract: Deep Operator Networks (DeepONets) are among the most prominent frameworks for operator learning, grounded in the universal approximation theorem for operators. However, training DeepONets typically requires significant computational resources. To address this limitation, we propose ELM-DeepONets, an Extreme Learning Machine (ELM) framework for DeepONets that leverages the backpropagation-free nature of ELM. By reformulating DeepONet training as a least-squares problem for newly introduced parameters, the ELM-DeepONet approach significantly reduces training complexity. Validation on benchmark problems, including nonlinear ODEs and PDEs, demonstrates that the proposed method not only achieves superior accuracy but also drastically reduces computational costs. This work offers a scalable and efficient alternative for operator learning in scientific computing.
Authors: Yan Li, Jingyu Wang, Jiankang Zhang, Huaiqiang Li, Longfei Ren, Yinhong Li, Dongyuan Shi, Xianzhong Duan
Abstract: Searching for the Extreme Operating Conditions (EOCs) is one of the core problems of power system relay protection setting calculation. The current methods based on brute-force search, heuristic algorithms, and mathematical programming can hardly meet the requirements of today's power systems in terms of computation speed due to the drastic changes in operating conditions induced by renewables and power electronics. This paper proposes an EOC fast search method, named Graph Dueling Double Deep Q Network (Graph D3QN), which combines graph neural network and deep reinforcement learning to address this challenge. First, the EOC search problem is modeled as a Markov decision process, where the information of the underlying power system is extracted using graph neural networks, so that the EOC of the system can be found via deep reinforcement learning. Then, a two-stage Guided Learning and Free Exploration (GLFE) training framework is constructed to accelerate the convergence speed of reinforcement learning. Finally, the proposed Graph D3QN method is validated through case studies of searching maximum fault current for relay protection setting calculation on the IEEE 39-bus and 118-bus systems. The experimental results demonstrate that Graph D3QN can reduce the computation time by 10 to 1000 times while guaranteeing the accuracy of the selected EOCs.
Authors: Hanyu Hu, Pengxiang Zhao, Ping Li, Yi Zheng, Zhefeng Wang, Xiaoming Yuan
Abstract: The rapid increase in the size of large language models (LLMs) has significantly escalated their computational and memory demands, posing challenges for efficient deployment, especially on resource-constrained devices. Structured pruning has emerged as an effective model compression method that can reduce these demands while preserving performance. In this paper, we introduce FASP (Fast and Accurate Structured Pruning), a novel structured pruning framework for LLMs that emphasizes both speed and accuracy. FASP employs a distinctive pruning structure that interlinks sequential layers, allowing for the removal of columns in one layer while simultaneously eliminating corresponding rows in the preceding layer without incurring additional performance loss. The pruning metric, inspired by Wanda, is computationally efficient and effectively selects components to prune. Additionally, we propose a restoration mechanism that enhances model fidelity by adjusting the remaining weights post-pruning. We evaluate FASP on the OPT and LLaMA model families, demonstrating superior performance in terms of perplexity and accuracy on downstream tasks compared to state-of-the-art methods. Our approach achieves significant speed-ups, pruning models such as OPT-125M in 17 seconds and LLaMA-30B in 15 minutes on a single NVIDIA RTX 4090 GPU, making it a highly practical solution for optimizing LLMs.
Authors: Tobias Fiedler, Leon Hermann, Florian M\"uller, Sarel Cohen, Peter Chin, Tobias Friedrich, Eilon Vaadia
Abstract: The decoding of continuously spoken speech from neuronal activity has the potential to become an important clinical solution for paralyzed patients. Deep Learning Brain Computer Interfaces (BCIs) have recently successfully mapped neuronal activity to text contents in subjects who attempted to formulate speech. However, only small BCI datasets are available. In contrast, labeled data and pre-trained models for the closely related task of speech recognition from audio are widely available. One such model is Wav2Vec2 which has been trained in a self-supervised fashion to create meaningful representations of speech audio data. In this study, we show that patterns learned by Wav2Vec2 are transferable to brain data. Specifically, we replace its audio feature extractor with an untrained Brain Feature Extractor (BFE) model. We then execute full fine-tuning with pre-trained weights for Wav2Vec2, training ''from scratch'' without pre-trained weights as well as freezing a pre-trained Wav2Vec2 and training only the BFE each for 45 different BFE architectures. Across these experiments, the best run is from full fine-tuning with pre-trained weights, achieving a Character Error Rate (CER) of 18.54\%, outperforming the best training from scratch run by 20.46\% and that of frozen Wav2Vec2 training by 15.92\% percentage points. These results indicate that knowledge transfer from audio speech recognition to brain decoding is possible and significantly improves brain decoding performance for the same architectures. Related source code is available at https://github.com/tfiedlerdev/Wav2Vec2ForBrain.
Authors: Ben Wan, Tianyi Zheng, Zhaoyu Chen, Yuxiao Wang, Jia Wang
Abstract: Diffusion Models (DMs) have impressive capabilities among generation models, but are limited to slower inference speeds and higher computational costs. Previous works utilize one-shot structure pruning to derive lightweight DMs from pre-trained ones, but this approach often leads to a significant drop in generation quality and may result in the removal of crucial weights. Thus we propose a iterative pruning method based on gradient flow, including the gradient flow pruning process and the gradient flow pruning criterion. We employ a progressive soft pruning strategy to maintain the continuity of the mask matrix and guide it along the gradient flow of the energy function based on the pruning criterion in sparse space, thereby avoiding the sudden information loss typically caused by one-shot pruning. Gradient-flow based criterion prune parameters whose removal increases the gradient norm of loss function and can enable fast convergence for a pruned model in iterative pruning stage. Our extensive experiments on widely used datasets demonstrate that our method achieves superior performance in efficiency and consistency with pre-trained models.
Authors: Berk K{\i}v{\i}lc{\i}m, Patrick Erik Bradley
Abstract: In this study, we firstly introduce a method that converts CityGML data into voxels which works efficiently and fast in high resolution for large scale datasets such as cities but by sacrificing some building details to overcome the limitations of previous voxelization methodologies that have been computationally intensive and inefficient at transforming large-scale urban areas into voxel representations for high resolution. Those voxelized 3D city data from multiple cities and corresponding air temperature data are used to develop a machine learning model. Before the model training, Gaussian blurring is implemented on input data to consider spatial relationships, as a result the correlation rate between air temperature and volumetric building morphology is also increased after the Gaussian blurring. After the model training, the prediction results are not just evaluated with Mean Square Error (MSE) but some image similarity metrics such as Structural Similarity Index Measure (SSIM) and Learned Perceptual Image Patch Similarity (LPIPS) that are able to detect and consider spatial relations during the evaluation process. This trained model is capable of predicting the spatial distribution of air temperature by using building volume information of corresponding pixel as input. By doing so, this research aims to assist urban planners in incorporating environmental parameters into their planning strategies, thereby facilitating more sustainable and inhabitable urban environments.
Authors: Bami Zahra, Behnampour Nasser, Doosti Hassan, Ghayour Mobarhan Majid
Abstract: Abstract: Background: Understanding cardiovascular artery disease risk factors, the leading global cause of mortality, is crucial for influencing its etiology, prevalence, and treatment. This study aims to evaluate prognostic markers for coronary artery disease in Mashhad using Naive Bayes, REP Tree, J48, CART, and CHAID algorithms. Methods: Using data from the 2009 MASHAD STUDY, prognostic factors for coronary artery disease were determined with Naive Bayes, REP Tree, J48, CART, CHAID, and Random Forest algorithms using R 3.5.3 and WEKA 3.9.4. Model efficiency was compared by sensitivity, specificity, and accuracy. Cases were patients with coronary artery disease; each had three controls (totally 940). Results: Prognostic factors for coronary artery disease in Mashhad residents varied by algorithm. CHAID identified age, myocardial infarction history, and hypertension. CART included depression score and physical activity. REP added education level and anxiety score. NB included diabetes and family history. J48 highlighted father's heart disease and weight loss. CHAID had the highest accuracy (0.80). Conclusion: Key prognostic factors for coronary artery disease in CART and CHAID models include age, myocardial infarction history, hypertension, depression score, physical activity, and BMI. NB, REP Tree, and J48 identified numerous factors. CHAID had the highest accuracy, sensitivity, and specificity. CART offers simpler interpretation, aiding physician and paramedic model selection based on specific. Keywords: RF, Na\"ive Bayes, REP, J48 algorithms, Coronary Artery Disease (CAD).
Authors: Md Shofiqul Islama, Khondokar Fida Hasanc, Hasibul Hossain Shajeebd, Humayan Kabir Ranae, Md Saifur Rahmand, Md Munirul Hasanb, AKM Azadf, Ibrahim Abdullahg, Mohammad Ali Moni
Abstract: This study presents a comprehensive review of the potential of multimodal deep learning (DL) in medical diagnosis, using COVID-19 as a case example. Motivated by the success of artificial intelligence applications during the COVID-19 pandemic, this research aims to uncover the capabilities of DL in disease screening, prediction, and classification, and to derive insights that enhance the resilience, sustainability, and inclusiveness of science, technology, and innovation systems. Adopting a systematic approach, we investigate the fundamental methodologies, data sources, preprocessing steps, and challenges encountered in various studies and implementations. We explore the architecture of deep learning models, emphasising their data-specific structures and underlying algorithms. Subsequently, we compare different deep learning strategies utilised in COVID-19 analysis, evaluating them based on methodology, data, performance, and prerequisites for future research. By examining diverse data types and diagnostic modalities, this research contributes to scientific understanding and knowledge of the multimodal application of DL and its effectiveness in diagnosis. We have implemented and analysed 11 deep learning models using COVID-19 image, text, and speech (ie, cough) data. Our analysis revealed that the MobileNet model achieved the highest accuracy of 99.97% for COVID-19 image data and 93.73% for speech data (i.e., cough). However, the BiGRU model demonstrated superior performance in COVID-19 text classification with an accuracy of 99.89%. The broader implications of this research suggest potential benefits for other domains and disciplines that could leverage deep learning techniques for image, text, and speech analysis.
Authors: Anke Tang, Enneng Yang, Li Shen, Yong Luo, Han Hu, Bo Du, Dacheng Tao
Abstract: Deep model merging represents an emerging research direction that combines multiple fine-tuned models to harness their specialized capabilities across different tasks and domains. Current model merging techniques focus on merging all available models simultaneously, with weight interpolation-based methods being the predominant approaches. However, these conventional approaches are not well-suited for scenarios where models become available sequentially, and they often suffer from high memory requirements and potential interference between tasks. In this study, we propose a training-free projection-based continual merging method that processes models sequentially through orthogonal projections of weight matrices and adaptive scaling mechanisms. Our method operates by projecting new parameter updates onto subspaces orthogonal to existing merged parameter updates while using an adaptive scaling mechanism to maintain stable parameter distances, enabling efficient sequential integration of task-specific knowledge. Our approach maintains constant memory complexity to the number of models, minimizes interference between tasks through orthogonal projections, and retains the performance of previously merged models through adaptive task vector scaling. Extensive experiments on CLIP-ViT models demonstrate that our method achieves a 5-8% average accuracy improvement while maintaining robust performance in different task orderings.
Authors: Hanrong Zhang, Yifei Yao, Zixuan Wang, Jiayuan Su, Mengxuan Li, Peng Peng, Hongwei Wang
Abstract: Class-incremental fault diagnosis requires a model to adapt to new fault classes while retaining previous knowledge. However, limited research exists for imbalanced and long-tailed data. Extracting discriminative features from few-shot fault data is challenging, and adding new fault classes often demands costly model retraining. Moreover, incremental training of existing methods risks catastrophic forgetting, and severe class imbalance can bias the model's decisions toward normal classes. To tackle these issues, we introduce a Supervised Contrastive knowledge distiLlation for class Incremental Fault Diagnosis (SCLIFD) framework proposing supervised contrastive knowledge distillation for improved representation learning capability and less forgetting, a novel prioritized exemplar selection method for sample replay to alleviate catastrophic forgetting, and the Random Forest Classifier to address the class imbalance. Extensive experimentation on simulated and real-world industrial datasets across various imbalance ratios demonstrates the superiority of SCLIFD over existing approaches. Our code can be found at https://github.com/Zhang-Henry/SCLIFD_TII.
Authors: Oleg Somov, Elena Tutubalina
Abstract: Text-to-SQL enables users to interact with databases through natural language, simplifying the retrieval and synthesis of information. Despite the success of large language models (LLMs) in converting natural language questions into SQL queries, their broader adoption is limited by two main challenges: achieving robust generalization across diverse queries and ensuring interpretative confidence in their predictions. To tackle these issues, our research investigates the integration of selective classifiers into Text-to-SQL systems. We analyse the trade-off between coverage and risk using entropy based confidence estimation with selective classifiers and assess its impact on the overall performance of Text-to-SQL models. Additionally, we explore the models' initial calibration and improve it with calibration techniques for better model alignment between confidence and accuracy. Our experimental results show that encoder-decoder T5 is better calibrated than in-context-learning GPT 4 and decoder-only Llama 3, thus the designated external entropy-based selective classifier has better performance. The study also reveal that, in terms of error detection, selective classifier with a higher probability detects errors associated with irrelevant questions rather than incorrect query generations.
Authors: Van Thien Nguyen, William Guicquero, Gilles Sicard
Abstract: This paper presents a compact model architecture called MOGNET, compatible with a resource-limited hardware. MOGNET uses a streamlined Convolutional factorization block based on a combination of 2 point-wise (1x1) convolutions with a group-wise convolution in-between. To further limit the overall model size and reduce the on-chip required memory, the second point-wise convolution's parameters are on-line generated by a Cellular Automaton structure. In addition, MOGNET enables the use of low-precision weights and activations, by taking advantage of a Multiplexer mechanism with a proper Bitshift rescaling for integrating residual paths without increasing the hardware-related complexity. To efficiently train this model we also introduce a novel weight ternarization method favoring the balance between quantized levels. Experimental results show that given tiny memory budget (sub-2Mb), MOGNET can achieve higher accuracy with a clear gap up to 1% at a similar or even lower model size compared to recent state-of-the-art methods.
Authors: Nelson Salazar-Pe\~na, Adolfo Palma-Vergara, Mateo Montes, Mar\'ia Alejandra Vargas-Torres, Adriana Salinas, Andr\'es Velasco, Alejandra Tabares, Andr\'es Gonz\'alez-Mancera
Abstract: The prediction of solar irradiance enhances reliability in photovoltaic (PV) solar plant generation and grid integration. In Colombia, PV plants face penalties if energy production deviates beyond governmental thresholds from intraday market offers. This research employs Long Short-Term Memory (LSTM) and Bidirectional-LSTM (Bi-LSTM) models, utilizing meteorological data from a PV plant in El Paso, Cesar, Colombia, to predict solar irradiance with a 6-hour horizon and 10-minute resolution. While Bi-LSTM showed superior performance, the LSTM model achieved comparable results with significantly reduced training time (6 hours versus 18 hours), making it computationally advantageous. The LSTM predictions were averaged to create an hourly resolution model, evaluated using Mean Absolute Error, Root-Mean-Square Error, Normalized Root-Mean-Square Error, and Mean Absolute Percentage Error metrics. Comparison with the Global Forecast System (GFS) revealed similar performance, with both models effectively capturing daily solar irradiance patterns. The forecast model integrates with an Object-Oriented power production model, enabling accurate energy offers in the intraday market while minimizing penalty costs.
Authors: Jakub Kopal, Michal Gregor, Santiago de Leon-Martinez, Jakub Simko
Abstract: Overshoot is a novel, momentum-based stochastic gradient descent optimization method designed to enhance performance beyond standard and Nesterov's momentum. In conventional momentum methods, gradients from previous steps are aggregated with the gradient at current model weights before taking a step and updating the model. Rather than calculating gradient at the current model weights, Overshoot calculates the gradient at model weights shifted in the direction of the current momentum. This sacrifices the immediate benefit of using the gradient w.r.t. the exact model weights now, in favor of evaluating at a point, which will likely be more relevant for future updates. We show that incorporating this principle into momentum-based optimizers (SGD with momentum and Adam) results in faster convergence (saving on average at least 15% of steps). Overshoot consistently outperforms both standard and Nesterov's momentum across a wide range of tasks and integrates into popular momentum-based optimizers with zero memory and small computational overhead.
Authors: Lucas Laird, Circe Hsu, Asilata Bapat, Robin Walters
Abstract: Group theory has been used in machine learning to provide a theoretically grounded approach for incorporating known symmetry transformations in tasks from robotics to protein modeling. In these applications, equivariant neural networks use known symmetry groups with predefined representations to learn over geometric input data. We propose MatrixNet, a neural network architecture that learns matrix representations of group element inputs instead of using predefined representations. MatrixNet achieves higher sample efficiency and generalization over several standard baselines in prediction tasks over the several finite groups and the Artin braid group. We also show that MatrixNet respects group relations allowing generalization to group elements of greater word length than in the training set.
Authors: Muhammad Rajabinasab, Anton D. Lautrup, Arthur Zimek
Abstract: Measuring inter-dataset similarity is an important task in machine learning and data mining with various use cases and applications. Existing methods for measuring inter-dataset similarity are computationally expensive, limited, or sensitive to different entities and non-trivial choices for parameters. They also lack a holistic perspective on the entire dataset. In this paper, we propose two novel metrics for measuring inter-dataset similarity. We discuss the mathematical foundation and the theoretical basis of our proposed metrics. We demonstrate the effectiveness of the proposed metrics by investigating two applications in the evaluation of synthetic data and in the evaluation of feature selection methods. The theoretical and empirical studies conducted in this paper illustrate the effectiveness of the proposed metrics.
Authors: Simone Macci\`o, Alessandro Carf\`i, Alessio Capitanelli, Peppino Tropea, Massimo Corbo, Fulvio Mastrogiovanni, Michela Picardi
Abstract: Effective fall risk assessment is critical for post-stroke patients. The present study proposes a novel, data-informed fall risk assessment method based on the instrumented Timed Up and Go (ITUG) test data, bringing in many mobility measures that traditional clinical scales fail to capture. IFRA, which stands for Instrumented Fall Risk Assessment, has been developed using a two-step process: first, features with the highest predictive power among those collected in a ITUG test have been identified using machine learning techniques; then, a strategy is proposed to stratify patients into low, medium, or high-risk strata. The dataset used in our analysis consists of 142 participants, out of which 93 were used for training (15 synthetically generated), 17 for validation and 32 to test the resulting IFRA scale (22 non-fallers and 10 fallers). Features considered in the IFRA scale include gait speed, vertical acceleration during sit-to-walk transition, and turning angular velocity, which align well with established literature on the risk of fall in neurological patients. In a comparison with traditional clinical scales such as the traditional Timed Up & Go and the Mini-BESTest, IFRA demonstrates competitive performance, being the only scale to correctly assign more than half of the fallers to the high-risk stratum (Fischer's Exact test p = 0.004). Despite the dataset's limited size, this is the first proof-of-concept study to pave the way for future evidence regarding the use of IFRA tool for continuous patient monitoring and fall prevention both in clinical stroke rehabilitation and at home post-discharge.
Authors: Nathan Vaska, Justin Goodwin, Robin Walters, Rajmonda S. Caceres
Abstract: Meshes are used to represent complex objects in high fidelity physics simulators across a variety of domains, such as radar sensing and aerodynamics. There is growing interest in using neural networks to accelerate physics simulations, and also a growing body of work on applying neural networks directly to irregular mesh data. Since multiple mesh topologies can represent the same object, mesh augmentation is typically required to handle topological variation when training neural networks. Due to the sensitivity of physics simulators to small changes in mesh shape, it is challenging to use these augmentations when training neural network-based physics simulators. In this work, we show that variations in mesh topology can significantly reduce the performance of neural network simulators. We evaluate whether pretraining can be used to address this issue, and find that employing an established autoencoder pretraining technique with graph embedding models reduces the sensitivity of neural network simulators to variations in mesh topology. Finally, we highlight future research directions that may further reduce neural simulator sensitivity to mesh topology.
Authors: Mitul Goswami, Romit Chatterjee, Somnath Mahato, Prasant Kumar Pattnaik
Abstract: The research presents a study on enhancing the robustness of Wi-Fi-based indoor positioning systems against adversarial attacks. The goal is to improve the positioning accuracy and resilience of these systems under two attack scenarios: Wi-Fi Spoofing and Signal Strength Manipulation. Three models are developed and evaluated: a baseline model (M_Base), an adversarially trained robust model (M_Rob), and an ensemble model (M_Ens). All models utilize a Kolmogorov-Arnold Network (KAN) architecture. The robust model is trained with adversarially perturbed data, while the ensemble model combines predictions from both the base and robust models. Experimental results show that the robust model reduces positioning error by approximately 10% compared to the baseline, achieving 2.03 meters error under Wi-Fi spoofing and 2.00 meters under signal strength manipulation. The ensemble model further outperforms with errors of 2.01 meters and 1.975 meters for the respective attack types. This analysis highlights the effectiveness of adversarial training techniques in mitigating attack impacts. The findings underscore the importance of considering adversarial scenarios in developing indoor positioning systems, as improved resilience can significantly enhance the accuracy and reliability of such systems in mission-critical environments.
Authors: Siddharth Aravindan, Dixant Mittal, Wee Sun Lee
Abstract: Posterior Sampling for Reinforcement Learning (PSRL) is a well-known algorithm that augments model-based reinforcement learning (MBRL) algorithms with Thompson sampling. PSRL maintains posterior distributions of the environment transition dynamics and the reward function, which are intractable for tasks with high-dimensional state and action spaces. Recent works show that dropout, used in conjunction with neural networks, induces variational distributions that can approximate these posteriors. In this paper, we propose Event-based Variational Distributions for Exploration (EVaDE), which are variational distributions that are useful for MBRL, especially when the underlying domain is object-based. We leverage the general domain knowledge of object-based domains to design three types of event-based convolutional layers to direct exploration. These layers rely on Gaussian dropouts and are inserted between the layers of the deep neural network model to help facilitate variational Thompson sampling. We empirically show the effectiveness of EVaDE-equipped Simulated Policy Learning (EVaDE-SimPLe) on the 100K Atari game suite.
Authors: Wenqi Cao, Aming Li
Abstract: In large-scale systems, complex internal relationships are often present. Such interconnected systems can be effectively described by low rank stochastic processes. When identifying a predictive model of low rank processes from sampling data, the rank-deficient property of spectral densities is often obscured by the inevitable measurement noise in practice. However, existing low rank identification approaches often did not take noise into explicit consideration, leading to non-negligible inaccuracies even under weak noise. In this paper, we address the identification issue of low rank processes under measurement noise. We find that the noisy measurement model admits a sparse plus low rank structure in latent-variable graphical models. Specifically, we first decompose the problem into a maximum entropy covariance extension problem, and a low rank graphical estimation problem based on an autoregressive moving-average with exogenous input (ARMAX) model. To identify the ARMAX low rank graphical models, we propose an estimation approach based on maximum likelihood. The identifiability and consistency of this approach are proven under certain conditions. Simulation results confirm the reliable performance of the entire algorithm in both the parameter estimation and noisy data filtering.
Authors: Chaoqi Wang, Zhuokai Zhao, Yibo Jiang, Zhaorun Chen, Chen Zhu, Yuxin Chen, Jiayi Liu, Lizhu Zhang, Xiangjun Fan, Hao Ma, Sinong Wang
Abstract: Recent advances in large language models (LLMs) have demonstrated significant progress in performing complex tasks. While Reinforcement Learning from Human Feedback (RLHF) has been effective in aligning LLMs with human preferences, it is susceptible to spurious correlations in reward modeling. Consequently, it often introduces biases-such as length bias, sycophancy, conceptual bias, and discrimination that hinder the model's ability to capture true causal relationships. To address this, we propose a novel causal reward modeling approach that integrates causal inference to mitigate these spurious correlations. Our method enforces counterfactual invariance, ensuring reward predictions remain consistent when irrelevant variables are altered. Through experiments on both synthetic and real-world datasets, we show that our approach mitigates various types of spurious correlations effectively, resulting in more reliable and fair alignment of LLMs with human preferences. As a drop-in enhancement to the existing RLHF workflow, our causal reward modeling provides a practical way to improve the trustworthiness and fairness of LLM finetuning.
Authors: Tehila Dahan, Kfir Y. Levy
Abstract: We address the challenges of Byzantine-robust training in asynchronous distributed machine learning systems, aiming to enhance efficiency amid massive parallelization and heterogeneous computing resources. Asynchronous systems, marked by independently operating workers and intermittent updates, uniquely struggle with maintaining integrity against Byzantine failures, which encompass malicious or erroneous actions that disrupt learning. The inherent delays in such settings not only introduce additional bias to the system but also obscure the disruptions caused by Byzantine faults. To tackle these issues, we adapt the Byzantine framework to asynchronous dynamics by introducing a novel weighted robust aggregation framework. This allows for the extension of robust aggregators and a recent meta-aggregator to their weighted versions, mitigating the effects of delayed updates. By further incorporating a recent variance-reduction technique, we achieve an optimal convergence rate for the first time in an asynchronous Byzantine environment. Our methodology is rigorously validated through empirical and theoretical analysis, demonstrating its effectiveness in enhancing fault tolerance and optimizing performance in asynchronous ML systems.
Authors: Yushen Lin, Ruichen Zhang, Wenqi Huang, Kaidi Wang, Zhiguo Ding, Daniel K. C. So, Dusit Niyato
Abstract: In this work, we develop a specialized dataset aimed at enhancing the evaluation and fine-tuning of large language models (LLMs) specifically for wireless communication applications. The dataset includes a diverse set of multi-hop questions, including true/false and multiple-choice types, spanning varying difficulty levels from easy to hard. By utilizing advanced language models for entity extraction and question generation, rigorous data curation processes are employed to maintain high quality and relevance. Additionally, we introduce a Pointwise V-Information (PVI) based fine-tuning method, providing a detailed theoretical analysis and justification for its use in quantifying the information content of training data with 2.24\% and 1.31\% performance boost for different models compared to baselines, respectively. To demonstrate the effectiveness of the fine-tuned models with the proposed methodologies on practical tasks, we also consider different tasks, including summarizing optimization problems from technical papers and solving the mathematical problems related to non-orthogonal multiple access (NOMA), which are generated by using the proposed multi-agent framework. Simulation results show significant performance gain in summarization tasks with 20.9\% in the ROUGE-L metrics. We also study the scaling laws of fine-tuning LLMs and the challenges LLMs face in the field of wireless communications, offering insights into their adaptation to wireless communication tasks. This dataset and fine-tuning methodology aim to enhance the training and evaluation of LLMs, contributing to advancements in LLMs for wireless communication research and applications.
Authors: Kuan-Ming Liu (National Chengchi University, College of Commerce), Ming-Chih Lo (National Yang Ming Chiao Tung University, College of Computer Science)
Abstract: Recent advances in deep learning and large language models (LLMs) have facilitated the deployment of the mixture-of-experts (MoE) mechanism in the stock investment domain. While these models have demonstrated promising trading performance, they are often unimodal, neglecting the wealth of information available in other modalities, such as textual data. Moreover, the traditional neural network-based router selection mechanism fails to consider contextual and real-world nuances, resulting in suboptimal expert selection. To address these limitations, we propose LLMoE, a novel framework that employs LLMs as the router within the MoE architecture. Specifically, we replace the conventional neural network-based router with LLMs, leveraging their extensive world knowledge and reasoning capabilities to select experts based on historical price data and stock news. This approach provides a more effective and interpretable selection mechanism. Our experiments on multimodal real-world stock datasets demonstrate that LLMoE outperforms state-of-the-art MoE models and other deep neural network approaches. Additionally, the flexible architecture of LLMoE allows for easy adaptation to various downstream tasks.
Authors: Jingyu Pan, Guanglei Zhou, Chen-Chia Chang, Isaac Jacobson, Jiang Hu, Yiran Chen
Abstract: Within the rapidly evolving domain of Electronic Design Automation (EDA), Large Language Models (LLMs) have emerged as transformative technologies, offering unprecedented capabilities for optimizing and automating various aspects of electronic design. This survey provides a comprehensive exploration of LLM applications in EDA, focusing on advancements in model architectures, the implications of varying model sizes, and innovative customization techniques that enable tailored analytical insights. By examining the intersection of LLM capabilities and EDA requirements, the paper highlights the significant impact these models have on extracting nuanced understandings from complex datasets. Furthermore, it addresses the challenges and opportunities in integrating LLMs into EDA workflows, paving the way for future research and application in this dynamic field. Through this detailed analysis, the survey aims to offer valuable insights to professionals in the EDA industry, AI researchers, and anyone interested in the convergence of advanced AI technologies and electronic design.
Authors: Wei Bu, Uri Kol, Ziming Liu
Abstract: The dynamical evolution of a neural network during training has been an incredibly fascinating subject of study. First principal derivation of generic evolution of variables in statistical physics systems has proved useful when used to describe training dynamics conceptually, which in practice means numerically solving equations such as Fokker-Planck equation. Simulating entire networks inevitably runs into the curse of dimensionality. In this paper, we utilize Fokker-Planck to simulate the probability density evolution of individual weight matrices in the bottleneck layers of a simple 2-bottleneck-layered auto-encoder and compare the theoretical evolutions against the empirical ones by examining the output data distributions. We also derive physically relevant partial differential equations such as Callan-Symanzik and Kardar-Parisi-Zhang equations from the dynamical equation we have.
Authors: Jiaee Cheong, Aditya Bangar, Sinan Kalkan, Hatice Gunes
Abstract: Machine learning bias in mental health is becoming an increasingly pertinent challenge. Despite promising efforts indicating that multitask approaches often work better than unitask approaches, there is minimal work investigating the impact of multitask learning on performance and fairness in depression detection nor leveraged it to achieve fairer prediction outcomes. In this work, we undertake a systematic investigation of using a multitask approach to improve performance and fairness for depression detection. We propose a novel gender-based task-reweighting method using uncertainty grounded in how the PHQ-8 questionnaire is structured. Our results indicate that, although a multitask approach improves performance and fairness compared to a unitask approach, the results are not always consistent and we see evidence of negative transfer and a reduction in the Pareto frontier, which is concerning given the high-stake healthcare setting. Our proposed approach of gender-based reweighting with uncertainty improves performance and fairness and alleviates both challenges to a certain extent. Our findings on each PHQ-8 subitem task difficulty are also in agreement with the largest study conducted on the PHQ-8 subitem discrimination capacity, thus providing the very first tangible evidence linking ML findings with large-scale empirical population studies conducted on the PHQ-8.
Authors: Ilias Diakonikolas, Nikos Zarifis
Abstract: We study the problem of PAC learning $\gamma$-margin halfspaces in the presence of Massart noise. Without computational considerations, the sample complexity of this learning problem is known to be $\widetilde{\Theta}(1/(\gamma^2 \epsilon))$. Prior computationally efficient algorithms for the problem incur sample complexity $\tilde{O}(1/(\gamma^4 \epsilon^3))$ and achieve 0-1 error of $\eta+\epsilon$, where $\eta<1/2$ is the upper bound on the noise rate. Recent work gave evidence of an information-computation tradeoff, suggesting that a quadratic dependence on $1/\epsilon$ is required for computationally efficient algorithms. Our main result is a computationally efficient learner with sample complexity $\widetilde{\Theta}(1/(\gamma^2 \epsilon^2))$, nearly matching this lower bound. In addition, our algorithm is simple and practical, relying on online SGD on a carefully selected sequence of convex losses.
Authors: Ali Derakhshesh, Zahra Dehghanian, Reza Ebrahimpour, Hamid R. Rabiee
Abstract: Electroencephalogram (EEG) signals have emerged as a promising modality for biometric identification. While previous studies have explored the use of imagined speech with semantically meaningful words for subject identification, most have relied on additional visual or auditory cues. In this study, we introduce a cueless EEG-based imagined speech paradigm, where subjects imagine the pronunciation of semantically meaningful words without any external cues. This innovative approach addresses the limitations of prior methods by requiring subjects to select and imagine words from a predefined list naturally. The dataset comprises over 4,350 trials from 11 subjects across five sessions. We assess a variety of classification methods, including traditional machine learning techniques such as Support Vector Machines (SVM) and XGBoost, as well as time-series foundation models and deep learning architectures specifically designed for EEG classification, such as EEG Conformer and Shallow ConvNet. A session-based hold-out validation strategy was employed to ensure reliable evaluation and prevent data leakage. Our results demonstrate outstanding classification accuracy, reaching 97.93%. These findings highlight the potential of cueless EEG paradigms for secure and reliable subject identification in real-world applications, such as brain-computer interfaces (BCIs).
Authors: Yong Sheng Koay, Rikard Enberg, Stefano Moretti, Eliel Camargo-Molina
Abstract: In physics, Lagrangians provide a systematic way to describe laws governing physical systems. In the context of particle physics, they encode the interactions and behavior of the fundamental building blocks of our universe. By treating Lagrangians as complex, rule-based constructs similar to linguistic expressions, we trained a transformer model -- proven to be effective in natural language tasks -- to predict the Lagrangian corresponding to a given list of particles. We report on the transformer's performance in constructing Lagrangians respecting the Standard Model $\mathrm{SU}(3)\times \mathrm{SU}(2)\times \mathrm{U}(1)$ gauge symmetries. The resulting model is shown to achieve high accuracies (over 90\%) with Lagrangians up to six matter fields, with the capacity to generalize beyond the training distribution, albeit within architectural constraints. We show through an analysis of input embeddings that the model has internalized concepts such as group representations and conjugation operations as it learned to generate Lagrangians. We make the model and training datasets available to the community. An interactive demonstration can be found at: \url{https://huggingface.co/spaces/JoseEliel/generate-lagrangians}.
URLs: https://huggingface.co/spaces/JoseEliel/generate-lagrangians
Authors: Jan Warnken, Dmytro Velychko, Simon Damm, Asja Fischer, J\"org L\"ucke
Abstract: The evidence lower bound (ELBO) is one of the most central objectives for probabilistic unsupervised learning. For the ELBOs of several generative models and model classes, we here prove convergence to entropy sums. As one result, we provide a list of generative models for which entropy convergence has been shown, so far, along with the corresponding expressions for entropy sums. Our considerations include very prominent generative models such as probabilistic PCA, sigmoid belief nets or Gaussian mixture models. However, we treat more models and entire model classes such as general mixtures of exponential family distributions. Our main contributions are the proofs for the individual models. For each given model we show that the conditions stated in Theorem 1 or Theorem 2 of [arXiv:2209.03077] are fulfilled such that by virtue of the theorems the given model's ELBO is equal to an entropy sum at all stationary points. The equality of the ELBO at stationary points applies under realistic conditions: for finite numbers of data points, for model/data mismatches, at any stationary point including saddle points etc, and it applies for any well behaved family of variational distributions.
Authors: Saman Motamed, Laura Culp, Kevin Swersky, Priyank Jaini, Robert Geirhos
Abstract: AI video generation is undergoing a revolution, with quality and realism advancing rapidly. These advances have led to a passionate scientific debate: Do video models learn ``world models'' that discover laws of physics -- or, alternatively, are they merely sophisticated pixel predictors that achieve visual realism without understanding the physical principles of reality? We address this question by developing Physics-IQ, a comprehensive benchmark dataset that can only be solved by acquiring a deep understanding of various physical principles, like fluid dynamics, optics, solid mechanics, magnetism and thermodynamics. We find that across a range of current models (Sora, Runway, Pika, Lumiere, Stable Video Diffusion, and VideoPoet), physical understanding is severely limited, and unrelated to visual realism. At the same time, some test cases can already be successfully solved. This indicates that acquiring certain physical principles from observation alone may be possible, but significant challenges remain. While we expect rapid advances ahead, our work demonstrates that visual realism does not imply physical understanding. Our project page is at https://physics-iq.github.io; code at https://github.com/google-deepmind/physics-IQ-benchmark.
URLs: https://physics-iq.github.io;, https://github.com/google-deepmind/physics-IQ-benchmark.
Authors: Jianzi Xiang, Cailu Wan, Zhu Cao
Abstract: Semantic segmentation is essential for comprehending images, but the process necessitates a substantial amount of detailed annotations at the pixel level. Acquiring such annotations can be costly in the real-world. Unsupervised domain adaptation (UDA) for semantic segmentation is a technique that uses virtual data with labels to train a model and adapts it to real data without labels. Some recent works use contrastive learning, which is a powerful method for self-supervised learning, to help with this technique. However, these works do not take into account the diversity of features within each class when using contrastive learning, which leads to errors in class prediction. We analyze the limitations of these works and propose a novel framework called Pseudo-label Guided Pixel Contrast (PGPC), which overcomes the disadvantages of previous methods. We also investigate how to use more information from target images without adding noise from pseudo-labels. We test our method on two standard UDA benchmarks and show that it outperforms existing methods. Specifically, we achieve relative improvements of 5.1% mIoU and 4.6% mIoU on the Grand Theft Auto V (GTA5) to Cityscapes and SYNTHIA to Cityscapes tasks based on DAFormer, respectively. Furthermore, our approach can enhance the performance of other UDA approaches without increasing model complexity. Code is available at https://github.com/embar111/pgpc
Authors: Yuan Wang, Bin Xhu, Yanbin Hao, Chong-Wah Ngo, Yi Tan, Xiang Wang
Abstract: Recent advancements in text-to-image generation models have excelled in creating diverse and realistic images. This success extends to food imagery, where various conditional inputs like cooking styles, ingredients, and recipes are utilized. However, a yet-unexplored challenge is generating a sequence of procedural images based on cooking steps from a recipe. This could enhance the cooking experience with visual guidance and possibly lead to an intelligent cooking simulation system. To fill this gap, we introduce a novel task called \textbf{cooking procedural image generation}. This task is inherently demanding, as it strives to create photo-realistic images that align with cooking steps while preserving sequential consistency. To collectively tackle these challenges, we present \textbf{CookingDiffusion}, a novel approach that leverages Stable Diffusion and three innovative Memory Nets to model procedural prompts. These prompts encompass text prompts (representing cooking steps), image prompts (corresponding to cooking images), and multi-modal prompts (mixing cooking steps and images), ensuring the consistent generation of cooking procedural images. To validate the effectiveness of our approach, we preprocess the YouCookII dataset, establishing a new benchmark. Our experimental results demonstrate that our model excels at generating high-quality cooking procedural images with remarkable consistency across sequential cooking steps, as measured by both the FID and the proposed Average Procedure Consistency metrics. Furthermore, CookingDiffusion demonstrates the ability to manipulate ingredients and cooking methods in a recipe. We will make our code, models, and dataset publicly accessible.
Authors: Guido Nannini, Julian Suk, Patryk Rygiel, Simone Saitta, Luca Mariani, Riccardo Maranga, Andrea Baggiano, Gianluca Pontone, Alberto Redaelli
Abstract: Coronary artery disease, caused by the narrowing of coronary vessels due to atherosclerosis, is the leading cause of death worldwide. The diagnostic gold standard, fractional flow reserve (FFR), measures the trans-stenotic pressure ratio during maximal vasodilation but is invasive and costly. This has driven the development of virtual FFR (vFFR) using computational fluid dynamics (CFD) to simulate coronary flow. Geometric deep learning algorithms have shown promise for learning features on meshes, including cardiovascular research applications. This study empirically analyzes various backends for predicting vFFR fields in coronary arteries as CFD surrogates, comparing six backends for learning hemodynamics on meshes using CFD solutions as ground truth. The study has two parts: i) Using 1,500 synthetic left coronary artery bifurcations, models were trained to predict pressure-related fields for vFFR reconstruction, comparing different learning variables. ii) Using 427 patient-specific CFD simulations, experiments were repeated focusing on the best-performing learning variable from the synthetic dataset. Most backends performed well on the synthetic dataset, especially when predicting pressure drop over the manifold. Transformer-based backends outperformed others when predicting pressure and vFFR fields and were the only models achieving strong performance on patient-specific data, excelling in both average per-point error and vFFR accuracy in stenotic lesions. These results suggest geometric deep learning backends can effectively replace CFD for simple geometries, while transformer-based networks are superior for complex, heterogeneous datasets. Pressure drop was identified as the optimal network output for learning pressure-related fields.
Authors: Moises Diaz, Miguel A. Ferrer, Jose J. Quintana
Abstract: Many features have been proposed in on-line signature verification. Generally, these features rely on the position of the on-line signature samples and their dynamic properties, as recorded by a tablet. This paper proposes a novel feature space to describe efficiently on-line signatures. Since producing a signature requires a skeletal arm system and its associated muscles, the new feature space is based on characterizing the movement of the shoulder, the elbow and the wrist joints when signing. As this motion is not directly obtained from a digital tablet, the new features are calculated by means of a virtual skeletal arm (VSA) model, which simulates the architecture of a real arm and forearm. Specifically, the VSA motion is described by its 3D joint position and its joint angles. These anthropomorphic features are worked out from both pen position and orientation through the VSA forward and direct kinematic model. The anthropomorphic features' robustness is proved by achieving state-of-the-art performance with several verifiers and multiple benchmarks on third party signature databases, which were collected with different devices and in different languages and scripts.
Authors: Shuang Cui, Yi Li, Jiangmeng Li, Xiongxin Tang, Bing Su, Fanjiang Xu, Hui Xiong
Abstract: Single image defocus deblurring (SIDD) aims to restore an all-in-focus image from a defocused one. Distribution shifts in defocused images generally lead to performance degradation of existing methods during out-of-distribution inferences. In this work, we gauge the intrinsic reason behind the performance degradation, which is identified as the heterogeneity of lens-specific point spread functions. Empirical evidence supports this finding, motivating us to employ a continual test-time adaptation (CTTA) paradigm for SIDD. However, traditional CTTA methods, which primarily rely on entropy minimization, cannot sufficiently explore task-dependent information for pixel-level regression tasks like SIDD. To address this issue, we propose a novel Siamese networks-based continual test-time adaptation framework, which adapts source models to continuously changing target domains only requiring unlabeled target data in an online manner. To further mitigate semantically erroneous textures introduced by source SIDD models under severe degradation, we revisit the learning paradigm through a structural causal model and propose Causal Siamese networks (CauSiam). Our method leverages large-scale pre-trained vision-language models to derive discriminative universal semantic priors and integrates these priors into Siamese networks, ensuring causal identifiability between blurry inputs and restored images. Extensive experiments demonstrate that CauSiam effectively improves the generalization performance of existing SIDD methods in continuously changing domains.
Authors: Kanta Masuki, Yuto Ashida
Abstract: Diffusion models represent a class of generative models that produce data by denoising a sample corrupted by white noise. Despite the success of diffusion models in computer vision, audio synthesis, and point cloud generation, so far they overlook inherent multiscale structures in data and have a slow generation process due to many iteration steps. In physics, the renormalization group offers a fundamental framework for linking different scales and giving an accurate coarse-grained model. Here we introduce a renormalization group-based diffusion model that leverages multiscale nature of data distributions for realizing a high-quality data generation. In the spirit of renormalization group procedures, we define a flow equation that progressively erases data information from fine-scale details to coarse-grained structures. Through reversing the renormalization group flows, our model is able to generate high-quality samples in a coarse-to-fine manner. We validate the versatility of the model through applications to protein structure prediction and image generation. Our model consistently outperforms conventional diffusion models across standard evaluation metrics, enhancing sample quality and/or accelerating sampling speed by an order of magnitude. The proposed method alleviates the need for data-dependent tuning of hyperparameters in the generative diffusion models, showing promise for systematically increasing sample efficiency based on the concept of the renormalization group.
Authors: Hans W. A. Hanley, Emily Okabe, Zakir Durumeric
Abstract: Understanding how misleading and outright false information enters news ecosystems remains a difficult challenge that requires tracking how narratives spread across thousands of fringe and mainstream news websites. To do this, we introduce a system that utilizes encoder-based large language models and zero-shot stance detection to scalably identify and track news narratives and their attitudes across over 4,000 factually unreliable, mixed-reliability, and factually reliable English-language news websites. Running our system over an 18 month period, we track the spread of 146K news stories. Using network-based interference via the NETINF algorithm, we show that the paths of news narratives and the stances of websites toward particular entities can be used to uncover slanted propaganda networks (e.g., anti-vaccine and anti-Ukraine) and to identify the most influential websites in spreading these attitudes in the broader news ecosystem. We hope that increased visibility into our distributed news ecosystem can help with the reporting and fact-checking of propaganda and disinformation.
Authors: Conrad Borchers, Danielle R. Thomas, Jionghao Lin, Ralph Abboud, Kenneth R. Koedinger
Abstract: Large Language Models (LLMs) like GPT-4o can help automate text classification tasks at low cost and scale. However, there are major concerns about the validity and reliability of LLM outputs. By contrast, human coding is generally more reliable but expensive to procure at scale. In this study, we propose a hybrid solution to leverage the strengths of both. We combine human-coded data and synthetic LLM-produced data to fine-tune a classical machine learning classifier, distilling both into a smaller BERT model. We evaluate our method on a human-coded test set as a validity measure for LLM output quality. In three experiments, we systematically vary LLM-generated samples' size, variety, and consistency, informed by best practices in LLM tuning. Our findings indicate that augmenting datasets with synthetic samples improves classifier performance, with optimal results achieved at an 80% synthetic to 20% human-coded data ratio. Lower temperature settings of 0.3, corresponding to less variability in LLM generations, produced more stable improvements but also limited model learning from augmented samples. In contrast, higher temperature settings (0.7 and above) introduced greater variability in performance estimates and, at times, lower performance. Hence, LLMs may produce more uniform output that classifiers overfit to earlier or produce more diverse output that runs the risk of deteriorating model performance through information irrelevant to the prediction task. Filtering out inconsistent synthetic samples did not enhance performance. We conclude that integrating human and LLM-generated data to improve text classification models in assessment offers a scalable solution that leverages both the accuracy of human coding and the variety of LLM outputs.
Authors: Harris Hardiman-Mostow, Charles Marshak, Alexander L. Handwerger
Abstract: Mapping land surface disturbances supports disaster response, resource and ecosystem management, and climate adaptation efforts. Synthetic aperture radar (SAR) is an invaluable tool for disturbance mapping, providing consistent time-series images of the ground regardless of weather or illumination conditions. Despite SAR's potential for disturbance mapping, processing SAR data to an analysis-ready format requires expertise and significant compute resources, particularly for large-scale global analysis. In October 2023, NASA's Observational Products for End-Users from Remote Sensing Analysis (OPERA) project released the near-global Radiometric Terrain Corrected SAR backscatter from Sentinel-1 (RTC-S1) dataset, providing publicly available, analysis-ready SAR imagery. In this work, we utilize this new dataset to systematically analyze land surface disturbances. As labeling SAR data is often prohibitively time-consuming, we train a self-supervised vision transformer - which requires no labels to train - on OPERA RTC-S1 data to estimate a per-pixel distribution from the set of baseline imagery and assess disturbances when there is significant deviation from the modeled distribution. To test our model's capability and generality, we evaluate three different natural disasters - which represent high-intensity, abrupt disturbances - from three different regions of the world. Across events, our approach yields high quality delineations: F1 scores exceeding 0.6 and Areas Under the Precision-Recall Curve exceeding 0.65, consistently outperforming existing SAR disturbance methods. Our findings suggest that a self-supervised vision transformer is well-suited for global disturbance mapping and can be a valuable tool for operational, near-global disturbance monitoring, particularly when labeled data does not exist.
Authors: Demetrio Deanda, Yuktha Priya Masupalli, Jeong Yang, Young Lee, Zechun Cao, Gongbo Liang
Abstract: Medical images and reports offer invaluable insights into patient health. The heterogeneity and complexity of these data hinder effective analysis. To bridge this gap, we investigate contrastive learning models for cross-domain retrieval, which associates medical images with their corresponding clinical reports. This study benchmarks the robustness of four state-of-the-art contrastive learning models: CLIP, CXR-RePaiR, MedCLIP, and CXR-CLIP. We introduce an occlusion retrieval task to evaluate model performance under varying levels of image corruption. Our findings reveal that all evaluated models are highly sensitive to out-of-distribution data, as evidenced by the proportional decrease in performance with increasing occlusion levels. While MedCLIP exhibits slightly more robustness, its overall performance remains significantly behind CXR-CLIP and CXR-RePaiR. CLIP, trained on a general-purpose dataset, struggles with medical image-report retrieval, highlighting the importance of domain-specific training data. The evaluation of this work suggests that more effort needs to be spent on improving the robustness of these models. By addressing these limitations, we can develop more reliable cross-domain retrieval models for medical applications.
Authors: Assaf Lahiany, Oren Gal
Abstract: Current visual SLAM systems face significant challenges in balancing computational efficiency with robust loop closure handling. Traditional approaches require careful manual tuning and incur substantial computational overhead, while learning-based methods either lack explicit loop closure capabilities or implement them through computationally expensive methods. We present AutoLoop, a novel approach that combines automated curriculum learning with efficient fine-tuning for visual SLAM systems. Our method employs a DDPG (Deep Deterministic Policy Gradient) agent to dynamically adjust loop closure weights during training, eliminating the need for manual hyperparameter search while significantly reducing the required training steps. The approach pre-computes potential loop closure pairs offline and leverages them through an agent-guided curriculum, allowing the model to adapt efficiently to new scenarios. Experiments conducted on TartanAir for training and validated across multiple benchmarks including KITTI, EuRoC, ICL-NUIM and TUM RGB-D demonstrate that AutoLoop achieves comparable or superior performance while reducing training time by an order of magnitude compared to traditional approaches. AutoLoop provides a practical solution for rapid adaptation of visual SLAM systems, automating the weight tuning process that traditionally requires multiple manual iterations. Our results show that this automated curriculum strategy not only accelerates training but also maintains or improves the model's performance across diverse environmental conditions.
Authors: Monnie McGee, Bivin Sadler
Abstract: Many believe that use of generative AI as a private tutor has the potential to shrink access and achievement gaps between students and schools with abundant resources versus those with fewer resources. Shrinking the gap is possible only if paid and free versions of the platforms perform with the same accuracy. In this experiment, we investigate the performance of GPT versions 3.5, 4.0, and 4o-mini on the same 16-question statistics exam given to a class of first-year graduate students. While we do not advocate using any generative AI platform to complete an exam, the use of exam questions allows us to explore aspects of ChatGPT's responses to typical questions that students might encounter in a statistics course. Results on accuracy indicate that GPT 3.5 would fail the exam, GPT4 would perform well, and GPT4o-mini would perform somewhere in between. While we acknowledge the existence of other Generative AI/LLMs, our discussion concerns only ChatGPT because it is the most widely used platform on college campuses at this time. We further investigate differences among the AI platforms in the answers for each problem using methods developed for text analytics, such as reading level evaluation and topic modeling. Results indicate that GPT3.5 and 4o-mini have characteristics that are more similar than either of them have with GPT4.
Authors: Qisen Cheng, Shuhui Qu, Janghwan Lee
Abstract: Unsupervised visual defect detection is critical in industrial applications, requiring a representation space that captures normal data features while detecting deviations. Achieving a balance between expressiveness and compactness is challenging; an overly expressive space risks inefficiency and mode collapse, impairing detection accuracy. We propose a novel approach using an enhanced VQ-VAE framework optimized for unsupervised defect detection. Our model introduces a patch-aware dynamic code assignment scheme, enabling context-sensitive code allocation to optimize spatial representation. This strategy enhances normal-defect distinction and improves detection accuracy during inference. Experiments on MVTecAD, BTAD, and MTSD datasets show our method achieves state-of-the-art performance.
Authors: Sanchit Sinha, Guangzhi Xiong, Aidong Zhang
Abstract: Vision Transformers (ViTs) are increasingly being adopted in various sensitive vision applications - like medical diagnosis, facial recognition, etc. To improve the interpretability of such models, many approaches attempt to forward-align them with carefully annotated abstract, human-understandable semantic entities - concepts. Concepts provide global rationales to the model predictions and can be quickly understood/intervened on by domain experts. Most current research focuses on designing model-agnostic, plug-and-play generic concept-based explainability modules that do not incorporate the inner workings of foundation models (e.g., inductive biases, scale invariance, etc.) during training. To alleviate this issue for ViTs, in this paper, we propose a novel Concept Representation Alignment Module (CRAM) which learns both scale and position-aware representations from multi-scale feature pyramids and patch representations respectively. CRAM further aligns these representations with concept annotations through an attention matrix. The proposed CRAM module improves the predictive performance of ViT architectures and also provides accurate and robust concept explanations as demonstrated on five datasets - including three widely used benchmarks (CUB, Pascal APY, Concept-MNIST) and 2 real-world datasets (AWA2, KITS).
Authors: Tong Xiao, Jingbo Zhu
Abstract: This is a book about large language models. As indicated by the title, it primarily focuses on foundational concepts rather than comprehensive coverage of all cutting-edge technologies. The book is structured into four main chapters, each exploring a key area: pre-training, generative models, prompting techniques, and alignment methods. It is intended for college students, professionals, and practitioners in natural language processing and related fields, and can serve as a reference for anyone interested in large language models.
Authors: Jingyi Wang, Haowei Wang, Cosmin G. Petra, Nai-Yuan Chiang
Abstract: Expected improvement (EI) is one of the most widely-used acquisition functions in Bayesian optimization (BO). Despite its proven success in applications for decades, important open questions remain on the theoretical convergence behaviors and rates for EI. In this paper, we contribute to the convergence theories of EI in three novel and critical area. First, we consider objective functions that are under the Gaussian process (GP) prior assumption, whereas existing works mostly focus on functions in the reproducing kernel Hilbert space (RKHS). Second, we establish the first asymptotic error bound and its corresponding rate for GP-EI with noisy observations under the GP prior assumption. Third, by investigating the exploration and exploitation of the non-convex EI function, we prove improved error bounds for both the noise-free and noisy cases. The improved noiseless bound is extended to the RKHS assumption as well.
Authors: Thao Minh Le, Vuong Le, Kien Do, Sunil Gupta, Svetha Venkatesh, Truyen Tran
Abstract: This paper introduces a new problem, Causal Abductive Reasoning on Video Events (CARVE), which involves identifying causal relationships between events in a video and generating hypotheses about causal chains that account for the occurrence of a target event. To facilitate research in this direction, we create two new benchmark datasets with both synthetic and realistic videos, accompanied by trigger-target labels generated through a novel counterfactual synthesis approach. To explore the challenge of solving CARVE, we present a Causal Event Relation Network (CERN) that examines the relationships between video events in temporal and semantic spaces to efficiently determine the root-cause trigger events. Through extensive experiments, we demonstrate the critical roles of event relational representation learning and interaction modeling in solving video causal reasoning challenges. The introduction of the CARVE task, along with the accompanying datasets and the CERN framework, will advance future research on video causal reasoning and significantly facilitate various applications, including video surveillance, root-cause analysis and movie content management.
Authors: Yuepeng Yang, Cong Ma
Abstract: Integrative data analysis often requires disentangling joint and individual variations across multiple datasets, a challenge commonly addressed by the Joint and Individual Variation Explained (JIVE) model. While numerous methods have been developed to estimate the shared subspace under JIVE, the theoretical understanding of their performance remains limited, particularly in the context of multiple matrices and varying levels of subspace misalignment. This paper bridges this gap by providing a systematic analysis of shared subspace estimation in multi-matrix settings. We focus on the Angle-based Joint and Individual Variation Explained (AJIVE) method, a two-stage spectral approach, and establish new performance guarantees that uncover its strengths and limitations. Specifically, we show that in high signal-to-noise ratio (SNR) regimes, AJIVE's estimation error decreases with the number of matrices, demonstrating the power of multi-matrix integration. Conversely, in low-SNR settings, AJIVE exhibits a non-diminishing error, highlighting fundamental limitations. To complement these results, we derive minimax lower bounds, showing that AJIVE achieves optimal rates in high-SNR regimes. Furthermore, we analyze an oracle-aided spectral estimator to demonstrate that the non-diminishing error in low-SNR scenarios is a fundamental barrier. Extensive numerical experiments corroborate our theoretical findings, providing insights into the interplay between SNR, matrix count, and subspace misalignment.
Authors: Minh K. Quan, Mayuri Wijayasundara, Sujeeva Setunge, Pubudu N. Pathirana
Abstract: The proliferation of Internet of Things (IoT) devices equipped with acoustic sensors necessitates robust acoustic scene classification (ASC) capabilities, even in noisy and data-limited environments. Traditional machine learning methods often struggle to generalize effectively under such conditions. To address this, we introduce Q-ASC, a novel Quantum-Inspired Acoustic Scene Classifier that leverages the power of quantum-inspired transformers. By integrating quantum concepts like superposition and entanglement, Q-ASC achieves superior feature learning and enhanced noise resilience compared to classical models. Furthermore, we introduce a Quantum Variational Autoencoder (QVAE) based data augmentation technique to mitigate the challenge of limited labeled data in IoT deployments. Extensive evaluations on the Tampere University of Technology (TUT) Acoustic Scenes 2016 benchmark dataset demonstrate that Q-ASC achieves remarkable accuracy between 68.3% and 88.5% under challenging conditions, outperforming state-of-the-art methods by over 5% in the best case. This research paves the way for deploying intelligent acoustic sensing in IoT networks, with potential applications in smart homes, industrial monitoring, and environmental surveillance, even in adverse acoustic environments.
Authors: Veronika Spieker, Hannah Eichhorn, Wenqi Huang, Jonathan K. Stelter, Tabita Catalan, Rickmer F. Braren, Daniel Rueckert, Francisco Sahli Costabal, Kerstin Hammernik, Dimitrios C. Karampinos, Claudia Prieto, Julia A. Schnabel
Abstract: Neural implicit k-space representations (NIK) have shown promising results for dynamic magnetic resonance imaging (MRI) at high temporal resolutions. Yet, reducing acquisition time, and thereby available training data, results in severe performance drops due to overfitting. To address this, we introduce a novel self-supervised k-space loss function $\mathcal{L}_\mathrm{PISCO}$, applicable for regularization of NIK-based reconstructions. The proposed loss function is based on the concept of parallel imaging-inspired self-consistency (PISCO), enforcing a consistent global k-space neighborhood relationship without requiring additional data. Quantitative and qualitative evaluations on static and dynamic MR reconstructions show that integrating PISCO significantly improves NIK representations. Particularly for high acceleration factors (R$\geq$54), NIK with PISCO achieves superior spatio-temporal reconstruction quality compared to state-of-the-art methods. Furthermore, an extensive analysis of the loss assumptions and stability shows PISCO's potential as versatile self-supervised k-space loss function for further applications and architectures. Code is available at: https://github.com/compai-lab/2025-pisco-spieker
Authors: Lyudong Jin, Yanning Zhang, Yanhan Li, Shurong Wang, Howard H. Yang, Jian Wu, Meng Zhang
Abstract: Large language models (LLMs) have demonstrated remarkable capabilities across a wide range of natural language processing tasks. Exploiting the heterogeneous capabilities of edge LLMs is crucial for diverse emerging applications, as it enables greater cost-effectiveness and reduced latency. In this work, we introduce \textit{Mixture-of-Edge-Experts (MoE$^2$)}, a novel collaborative inference framework for edge LLMs. We formulate the joint gating and expert selection problem to optimize inference performance under energy and latency constraints. Unlike conventional MoE problems, LLM expert selection is significantly more challenging due to the combinatorial nature and the heterogeneity of edge LLMs across various attributes. To this end, we propose a two-level expert selection mechanism through which we uncover an optimality-preserving property of gating parameters across expert selections. This property enables the decomposition of the training and selection processes, significantly reducing complexity. Furthermore, we leverage the objective's monotonicity and design a discrete monotonic optimization algorithm for optimal expert selection. We implement edge servers with NVIDIA Jetson AGX Orins and NVIDIA RTX 4090 GPUs, and perform extensive experiments. Our results validate that performance improvements of various LLM models and show that our MoE$^2$ method can achieve optimal trade-offs among different delay and energy budgets, and outperforms baselines under various system resource constraints.
Authors: Kapil Kashyap, Mehak Garg, Sean Fargose, Sindhu Nair
Abstract: Throughout history, humans have created remarkable works of art, but artificial intelligence has only recently started to make strides in generating visually compelling art. Breakthroughs in the past few years have focused on using convolutional neural networks (CNNs) to separate and manipulate the content and style of images, applying texture synthesis techniques. Nevertheless, a number of current techniques continue to encounter obstacles, including lengthy processing times, restricted choices of style images, and the inability to modify the weight ratio of styles. We proposed a neural style transfer system that can add various artistic styles to a desired image to address these constraints allowing flexible adjustments to style weight ratios and reducing processing time. The system uses the VGG19 model for feature extraction, ensuring high-quality, flexible stylization without compromising content integrity.
Authors: Benjamin Patrick Evans, Sihan Zeng, Sumitra Ganesh, Leo Ardon
Abstract: Agent-based models (ABMs) are valuable for modelling complex, potentially out-of-equilibria scenarios. However, ABMs have long suffered from the Lucas critique, stating that agent behaviour should adapt to environmental changes. Furthermore, the environment itself often adapts to these behavioural changes, creating a complex bi-level adaptation problem. Recent progress integrating multi-agent reinforcement learning into ABMs introduces adaptive agent behaviour, beginning to address the first part of this critique, however, the approaches are still relatively ad hoc, lacking a general formulation, and furthermore, do not tackle the second aspect of simultaneously adapting environmental level characteristics in addition to the agent behaviours. In this work, we develop a generic two-layer framework for ADaptive AGEnt based modelling (ADAGE) for addressing these problems. This framework formalises the bi-level problem as a Stackelberg game with conditional behavioural policies, providing a consolidated framework for adaptive agent-based modelling based on solving a coupled set of non-linear equations. We demonstrate how this generic approach encapsulates several common (previously viewed as distinct) ABM tasks, such as policy design, calibration, scenario generation, and robust behavioural learning under one unified framework. We provide example simulations on multiple complex economic and financial environments, showing the strength of the novel framework under these canonical settings, addressing long-standing critiques of traditional ABMs.
Authors: King-kui Sin, Xi Xuan, Chunyu Kit, Clara Ho-yan Chan, Honic Ho-kin Ip
Abstract: This paper addresses the challenges translating case law under Hong Kong's bilingual legal system. It highlights the initial success of translating all written statutes into Chinese before the 1997 handover, a task mandated by the Basic Law. The effort involved significant collaboration among legal, linguistic, and translation experts, resulting in a comprehensive and culturally appropriate bilingual legal system. However, translating case law remains a significant challenge due to the sheer volume and continuous growth of judicial decisions. The paper critiques the governments and judiciarys sporadic and uncoordinated efforts to translate case law, contrasting it with the thorough approach previously taken for statute translation. Although the government acknowledges the importance of legal bilingualism, it lacks a sustainable strategy for translating case law. The Judiciarys position that translating all judgments is unnecessary, unrealistic, and not cost-effectiveis analyzed and critiqued for its impact on legal transparency and public trust. A proposed solution involves leveraging machine translation technology through a human-machine interactive translation platform, which undergoes two major transitions. Initially based on a neural model, the platform transitions to using a large language model for improved translation accuracy. Furthermore, it evolves from a single-agent system to a multi-agent system, incorporating Translator, Annotator, and Proofreader agents. This multi-agent approach, supported by a grant, aims to facilitate efficient, high-quality translation of judicial judgments by integrating advanced artificial intelligence and continuous feedback mechanisms, thus better meeting the needs of a bilingual legal system.
Authors: Jan Skvrna, Lukas Neumann
Abstract: Detecting the three-dimensional position and orientation of objects using a single RGB camera is a foundational task in computer vision with many important applications. Traditionally, 3D object detection methods are trained in a fully-supervised setup, requiring vast amounts of human annotations, which are laborious, costly, and do not scale well with the ever-increasing amounts of data being captured. In this paper, we present the first method to train 3D object detectors for monocular RGB cameras without domain-specific human annotations, thus making orders of magnitude more data available for training. Thanks to newly proposed Canonical Object Space, the method can not only exploit data across a variety of datasets and camera setups to train a single 3D detector, but unlike previous work it also works out of the box in previously unseen camera setups. All this is crucial for practical applications, where the data and cameras are extremely heterogeneous. The method is evaluated on two standard autonomous driving datasets, where it outperforms previous works, which, unlike our method, still rely on 2D human annotations.
Authors: Enes Yavuz Ugan, Ngoc-Quan Pham, Leonard B\"armann, Alex Waibel
Abstract: Code-switching, the alternation of languages within a single discourse, presents a significant challenge for Automatic Speech Recognition. Despite the unique nature of the task, performance is commonly measured with established metrics such as Word-Error-Rate (WER). However, in this paper, we question whether these general metrics accurately assess performance on code-switching. Specifically, using both Connectionist-Temporal-Classification and Encoder-Decoder models, we show fine-tuning on non-code-switched data from both matrix and embedded language improves classical metrics on code-switching test sets, although actual code-switched words worsen (as expected). Therefore, we propose Point-of-Interest Error Rate (PIER), a variant of WER that focuses only on specific words of interest. We instantiate PIER on code-switched utterances and show that this more accurately describes the code-switching performance, showing huge room for improvement in future work. This focused evaluation allows for a more precise assessment of model performance, particularly in challenging aspects such as inter-word and intra-word code-switching.
Authors: Adriana Anido-Alonso, Diego Alvarez-Estevez
Abstract: Polysomnographic sleep analysis is the standard clinical method to accurately diagnose and treat sleep disorders. It is an intricate process which involves the manual identification, classification, and location of multiple sleep event patterns. This is complex, for which identification of different types of events involves focusing on different subsets of signals, resulting on an iterative time-consuming process entailing several visual analysis passes. In this paper we propose a multi-task deep-learning approach for the simultaneous detection of sleep events and hypnogram construction in one single pass. Taking as reference state-of-the-art methodology for object-detection in the field of Computer Vision, we reformulate the problem for the analysis of multi-variate time sequences, and more specifically for pattern detection in the sleep analysis scenario. We investigate the performance of the resulting method in identifying different assembly combinations of EEG arousals, respiratory events (apneas and hypopneas) and sleep stages, also considering different input signal montage configurations. Furthermore, we evaluate our approach using two independent datasets, assessing true-generalization effects involving local and external validation scenarios. Based on our results, we analyze and discuss our method's capabilities and its potential wide-range applicability across different settings and datasets.
Authors: Andrew Lyons
Abstract: We study the eigenvalues and eigenfunctions of a differential operator that governs the asymptotic behavior of the unsupervised learning algorithm known as Locally Linear Embedding when a large data set is sampled from an interval or disc. In particular, the differential operator is of second order, mixed-type, and degenerates near the boundary. We show that a natural regularity condition on the eigenfunctions imposes a consistent boundary condition and use the Frobenius method to estimate pointwise behavior. We then determine the limiting sequence of eigenvalues analytically and compare them to numerical predictions. Finally, we propose a variational framework for determining eigenvalues on other compact manifolds.
Authors: Runzhou Mao, Juraj Fulir, Christoph Garth, Petra Gospodneti\'c
Abstract: The appearance of surface impurities (e.g., water stains, fingerprints, stickers) is an often-mentioned issue that causes degradation of automated visual inspection systems. At the same time, synthetic data generation techniques for visual surface inspection have focused primarily on generating perfect examples and defects, disregarding impurities. This study highlights the importance of considering impurities when generating synthetic data. We introduce a procedural method to include photorealistic water stains in synthetic data. The synthetic datasets are generated to correspond to real datasets and are further used to train an anomaly detection model and investigate the influence of water stains. The high-resolution images used for surface inspection lead to memory bottlenecks during anomaly detection training. To address this, we introduce Sequential PatchCore - a method to build coresets sequentially and make training on large images using consumer-grade hardware tractable. This allows us to perform transfer learning using coresets pre-trained on different dataset versions. Our results show the benefits of using synthetic data for pre-training an explicit coreset anomaly model and the extended performance benefits of finetuning the coreset using real data. We observed how the impurities and labelling ambiguity lower the model performance and have additionally reported the defect-wise recall to provide an industrially relevant perspective on model performance.
Authors: Pratyush Dhingra, Janardhan Rao Doppa, Partha Pratim Pande
Abstract: Transformer architectures have become the standard neural network model for various machine learning applications including natural language processing and computer vision. However, the compute and memory requirements introduced by transformer models make them challenging to adopt for edge applications. Furthermore, fine-tuning pre-trained transformers (e.g., foundation models) is a common task to enhance the model's predictive performance on specific tasks/applications. Existing transformer accelerators are oblivious to complexities introduced by fine-tuning. In this paper, we propose the design of a three-dimensional (3D) heterogeneous architecture referred to as Atleus that incorporates heterogeneous computing resources specifically optimized to accelerate transformer models for the dual purposes of fine-tuning and inference. Specifically, Atleus utilizes non-volatile memory and systolic array for accelerating transformer computational kernels using an integrated 3D platform. Moreover, we design a suitable NoC to achieve high performance and energy efficiency. Finally, Atleus adopts an effective quantization scheme to support model compression. Experimental results demonstrate that Atleus outperforms existing state-of-the-art by up to 56x and 64.5x in terms of performance and energy efficiency respectively
Authors: Nicola Muca Cirone, Cristopher Salvi
Abstract: Building on the functional-analytic framework of operator-valued kernels and un-truncated signature kernels, we propose a scalable, provably convergent signature-based algorithm for a broad class of high-dimensional, path-dependent hedging problems. We make minimal assumptions about market dynamics by modelling them as general geometric rough paths, yielding a fully model-free approach. Furthermore, through a representer theorem, we provide theoretical guarantees on the existence and uniqueness of a global minimum for the resulting optimization problem and derive an analytic solution under highly general loss functions. Similar to the popular deep hedging approach, but in a more rigorous fashion, our method can also incorporate additional features via the underlying operator-valued kernel, such as trading signals, news analytics, and past hedging decisions, closely aligning with true machine-learning practice.
Authors: Masatoshi Uehara, Yulai Zhao, Chenyu Wang, Xiner Li, Aviv Regev, Sergey Levine, Tommaso Biancalani
Abstract: This tutorial provides an in-depth guide on inference-time guidance and alignment methods for optimizing downstream reward functions in diffusion models. While diffusion models are renowned for their generative modeling capabilities, practical applications in fields such as biology often require sample generation that maximizes specific metrics (e.g., stability, affinity in proteins, closeness to target structures). In these scenarios, diffusion models can be adapted not only to generate realistic samples but also to explicitly maximize desired measures at inference time without fine-tuning. This tutorial explores the foundational aspects of such inference-time algorithms. We review these methods from a unified perspective, demonstrating that current techniques -- such as Sequential Monte Carlo (SMC)-based guidance, value-based sampling, and classifier guidance -- aim to approximate soft optimal denoising processes (a.k.a. policies in RL) that combine pre-trained denoising processes with value functions serving as look-ahead functions that predict from intermediate states to terminal rewards. Within this framework, we present several novel algorithms not yet covered in the literature. Furthermore, we discuss (1) fine-tuning methods combined with inference-time techniques, (2) inference-time algorithms based on search algorithms such as Monte Carlo tree search, which have received limited attention in current research, and (3) connections between inference-time algorithms in language models and diffusion models. The code of this tutorial on protein design is available at https://github.com/masa-ue/AlignInversePro
Authors: Hongbo Zhao, Fei Zhu, Bolin Ni, Feng Zhu, Gaofeng Meng, Zhaoxiang Zhang
Abstract: For privacy and security concerns, the need to erase unwanted information from pre-trained vision models is becoming evident nowadays. In real-world scenarios, erasure requests originate at any time from both users and model owners, and these requests usually form a sequence. Therefore, under such a setting, selective information is expected to be continuously removed from a pre-trained model while maintaining the rest. We define this problem as continual forgetting and identify three key challenges. (i) For unwanted knowledge, efficient and effective deleting is crucial. (ii) For remaining knowledge, the impact brought by the forgetting procedure should be minimal. (iii) In real-world scenarios, the training samples may be scarce or partially missing during the process of forgetting. To address them, we first propose Group Sparse LoRA (GS-LoRA). Specifically, towards (i), we introduce LoRA modules to fine-tune the FFN layers in Transformer blocks for each forgetting task independently, and towards (ii), a simple group sparse regularization is adopted, enabling automatic selection of specific LoRA groups and zeroing out the others. To further extend GS-LoRA to more practical scenarios, we incorporate prototype information as additional supervision and introduce a more practical approach, GS-LoRA++. For each forgotten class, we move the logits away from its original prototype. For the remaining classes, we pull the logits closer to their respective prototypes. We conduct extensive experiments on face recognition, object detection and image classification and demonstrate that our method manages to forget specific classes with minimal impact on other classes. Codes have been released on https://github.com/bjzhb666/GS-LoRA.
Authors: Ezzah Shoukat, Rabia Irfan, Iqra Basharat, Muhammad Ali Tahir, Sameen Shaukat
Abstract: With the increased use of the internet and social networks for online discussions, the spread of toxic and inappropriate content on social networking sites has also increased. Several studies have been conducted in different languages. However, there is less work done for South Asian languages for inappropriate content identification using deep learning techniques. In Urdu language, the spellings are not unique, and people write different common spellings for the same word, while mixing it other languages, like English in the text makes it more challenging, and limited research work is available to process such language with the finest algorithms. The use of attention layer with a deep learning model can help handling the long-term dependencies and increase its efficiency . To explore the effects of the attention layer, this study proposes attention-based Bidirectional GRU hybrid model for identifying inappropriate content in Urdu Unicode text language. Four different baseline deep learning models; LSTM, Bi-LSTM, GRU, and TCN, are used to compare the performance of the proposed model. The results of these models were compared based on evaluation metrics, dataset size, and impact of the word embedding layer. The pre-trained Urdu word2Vec embeddings were utilized for our case. Our proposed model BiGRU-A outperformed all other baseline models by yielding 84\% accuracy without using pre-trained word2Vec layer. From our experiments, we have established that the attention layer improves the model's efficiency, and pre-trained word2Vec embedding does not work well with an inappropriate content dataset.
Authors: Wenlong Ji, Lihua Lei, Tijana Zrnic
Abstract: We establish a formal connection between the decades-old surrogate outcome model in biostatistics and economics and the emerging field of prediction-powered inference (PPI). The connection treats predictions from pre-trained models, prevalent in the age of AI, as cost-effective surrogates for expensive outcomes. Building on the surrogate outcomes literature, we develop recalibrated prediction-powered inference, a more efficient approach to statistical inference than existing PPI proposals. Our method departs from the existing proposals by using flexible machine learning techniques to learn the optimal ``imputed loss'' through a step we call recalibration. Importantly, the method always improves upon the estimator that relies solely on the data with available true outcomes, even when the optimal imputed loss is estimated imperfectly, and it achieves the smallest asymptotic variance among PPI estimators if the estimate is consistent. Computationally, our optimization objective is convex whenever the loss function that defines the target parameter is convex. We further analyze the benefits of recalibration, both theoretically and numerically, in several common scenarios where machine learning predictions systematically deviate from the outcome of interest. We demonstrate significant gains in effective sample size over existing PPI proposals via three applications leveraging state-of-the-art machine learning/AI models.
Authors: Coralia Cartis, Zhen Shao, Edward Tansley
Abstract: We propose and analyze random subspace variants of the second-order Adaptive Regularization using Cubics (ARC) algorithm. These methods iteratively restrict the search space to some random subspace of the parameters, constructing and minimizing a local model only within this subspace. Thus, our variants only require access to (small-dimensional) projections of first- and second-order problem derivatives and calculate a reduced step inexpensively. Under suitable assumptions, the ensuing methods maintain the optimal first-order, and second-order, global rates of convergence of (full-dimensional) cubic regularization, while showing improved scalability both theoretically and numerically, particularly when applied to low-rank functions. When applied to the latter, our adaptive variant naturally adapts the subspace size to the true rank of the function, without knowing it a priori.
Authors: Bihui Jin, Jiayue Wang, Pengyu Nie
Abstract: Machine learning developers frequently use interactive computational notebooks, such as Jupyter notebooks, to host code for data processing and model training. Jupyter notebooks provide a convenient tool for writing machine learning pipelines and interactively observing outputs, however, maintaining Jupyter notebooks, e.g., to add new features or fix bugs, can be challenging due to the length and complexity of the notebooks. Moreover, there is no existing benchmark related to developer edits on Jupyter notebooks. To address this, we present the first dataset of 48,398 Jupyter notebook edits derived from 20,095 revisions of 792 machine learning repositories on GitHub, and perform the first study of the using LLMs to predict code edits in Jupyter notebooks. Our dataset captures granular details of cell-level and line-level modifications, offering a foundation for understanding real-world maintenance patterns in machine learning workflows. We observed that the edits on Jupyter notebooks are highly localized, with changes averaging only 166 lines of code in repositories. While larger models outperform smaller counterparts in code editing, all models have low accuracy on our dataset even after finetuning, demonstrating the complexity of real-world machine learning maintenance tasks. Our findings emphasize the critical role of contextual information in improving model performance and point toward promising avenues for advancing large language models' capabilities in engineering machine learning code.
Authors: Karl Pertsch, Kyle Stachowicz, Brian Ichter, Danny Driess, Suraj Nair, Quan Vuong, Oier Mees, Chelsea Finn, Sergey Levine
Abstract: Autoregressive sequence models, such as Transformer-based vision-language action (VLA) policies, can be tremendously effective for capturing complex and generalizable robotic behaviors. However, such models require us to choose a tokenization of our continuous action signals, which determines how the discrete symbols predicted by the model map to continuous robot actions. We find that current approaches for robot action tokenization, based on simple per-dimension, per-timestep binning schemes, typically perform poorly when learning dexterous skills from high-frequency robot data. To address this challenge, we propose a new compression-based tokenization scheme for robot actions, based on the discrete cosine transform. Our tokenization approach, Frequency-space Action Sequence Tokenization (FAST), enables us to train autoregressive VLAs for highly dexterous and high-frequency tasks where standard discretization methods fail completely. Based on FAST, we release FAST+, a universal robot action tokenizer, trained on 1M real robot action trajectories. It can be used as a black-box tokenizer for a wide range of robot action sequences, with diverse action spaces and control frequencies. Finally, we show that, when combined with the pi0 VLA, our method can scale to training on 10k hours of robot data and match the performance of diffusion VLAs, while reducing training time by up to 5x.
Authors: Yuexi Du, Jiazhen Zhang, Tal Zeevi, Nicha C. Dvornek, John A. Onofrey
Abstract: Convolutional neural networks (CNNs) are essential tools for computer vision tasks, but they lack traditionally desired properties of extracted features that could further improve model performance, e.g., rotational equivariance. Such properties are ubiquitous in biomedical images, which often lack explicit orientation. While current work largely relies on data augmentation or explicit modules to capture orientation information, this comes at the expense of increased training costs or ineffective approximations of the desired equivariance. To overcome these challenges, we propose a novel and efficient implementation of the Symmetric Rotation-Equivariant (SRE) Convolution (SRE-Conv) kernel, designed to learn rotation-invariant features while simultaneously compressing the model size. The SRE-Conv kernel can easily be incorporated into any CNN backbone. We validate the ability of a deep SRE-CNN to capture equivariance to rotation using the public MedMNISTv2 dataset (16 total tasks). SRE-Conv-CNN demonstrated improved rotated image classification performance accuracy on all 16 test datasets in both 2D and 3D images, all while increasing efficiency with fewer parameters and reduced memory footprint. The code is available at https://github.com/XYPB/SRE-Conv.
Authors: Mathilde Perez, Rapha\"el Romero, Bo Kang, Tijl De Bie, Jefrey Lijffijt, Charlotte Laclau
Abstract: Temporal networks allow representing connections between objects while incorporating the temporal dimension. While static network models can capture unchanging topological regularities, they often fail to model the effects associated with the causal generative process of the network that occurs in time. Hence, exploiting the temporal aspect of networks has been the focus of many recent studies. In this context, we propose a new framework for generative models of continuous-time temporal networks. We assume that the activation of the edges in a temporal network is driven by a specified temporal point process. This approach allows to directly model the waiting time between events while incorporating time-varying history-based features as covariates in the predictions. Coupled with a thinning algorithm designed for the simulation of point processes, SimHawNet enables simulation of the evolution of temporal networks in continuous time. Finally, we introduce a comprehensive evaluation framework to assess the performance of such an approach, in which we demonstrate that SimHawNet successfully simulates the evolution of networks with very different generative processes and achieves performance comparable to the state of the art, while being significantly faster.
Authors: Jun-Jie Zhang, Dong-Xiao Zhang, Jian-Nan Chen, Long-Gang Pang, Deyu Meng
Abstract: In this study, we explore the inherent trade-off between accuracy and robustness in neural networks, drawing an analogy to the uncertainty principle in quantum mechanics. We propose that neural networks are subject to an uncertainty relation, which manifests as a fundamental limitation in their ability to simultaneously achieve high accuracy and robustness against adversarial attacks. Through mathematical proofs and empirical evidence, we demonstrate that this trade-off is a natural consequence of the sharp boundaries formed between different class concepts during training. Our findings reveal that the complementarity principle, a cornerstone of quantum physics, applies to neural networks, imposing fundamental limits on their capabilities in simultaneous learning of conjugate features. Meanwhile, our work suggests that achieving human-level intelligence through a single network architecture or massive datasets alone may be inherently limited. Our work provides new insights into the theoretical foundations of neural network vulnerability and opens up avenues for designing more robust neural network architectures.
Authors: Yihong Chen, Pushkar Mishra, Luca Franceschi, Pasquale Minervini, Pontus Stenetorp, Sebastian Riedel
Abstract: Factorisation-based Models (FMs), such as DistMult, have enjoyed enduring success for Knowledge Graph Completion (KGC) tasks, often outperforming Graph Neural Networks (GNNs). However, unlike GNNs, FMs struggle to incorporate node features and generalise to unseen nodes in inductive settings. Our work bridges the gap between FMs and GNNs by proposing ReFactor GNNs. This new architecture draws upon both modelling paradigms, which previously were largely thought of as disjoint. Concretely, using a message-passing formalism, we show how FMs can be cast as GNNs by reformulating the gradient descent procedure as message-passing operations, which forms the basis of our ReFactor GNNs. Across a multitude of well-established KGC benchmarks, our ReFactor GNNs achieve comparable transductive performance to FMs, and state-of-the-art inductive performance while using an order of magnitude fewer parameters.
Authors: Zhe Wang, ZhiJie He, Ding Liu
Abstract: The article introduces a new method for applying Quantum Clustering to graph structures. Quantum Clustering (QC) is a novel density-based unsupervised learning method that determines cluster centers by constructing a potential function. In this method, we use the Graph Gradient Descent algorithm to find the centers of clusters. GPU parallelization is utilized for computing potential values. We also conducted experiments on five widely used datasets and evaluated using four indicators. The results show superior performance of the method. Finally, we discuss the influence of $\sigma$ on the experimental results.
Authors: Jonathan Scott, Hossein Zakerinia, Christoph H. Lampert
Abstract: We present PeFLL, a new personalized federated learning algorithm that improves over the state-of-the-art in three aspects: 1) it produces more accurate models, especially in the low-data regime, and not only for clients present during its training phase, but also for any that may emerge in the future; 2) it reduces the amount of on-client computation and client-server communication by providing future clients with ready-to-use personalized models that require no additional finetuning or optimization; 3) it comes with theoretical guarantees that establish generalization from the observed clients to future ones. At the core of PeFLL lies a learning-to-learn approach that jointly trains an embedding network and a hypernetwork. The embedding network is used to represent clients in a latent descriptor space in a way that reflects their similarity to each other. The hypernetwork takes as input such descriptors and outputs the parameters of fully personalized client models. In combination, both networks constitute a learning algorithm that achieves state-of-the-art performance in several personalized federated learning benchmarks.
Authors: Can Demircan, Tankred Saanum, Leonardo Pettini, Marcel Binz, Blazej M Baczkowski, Christian F Doeller, Mona M Garvert, Eric Schulz
Abstract: Humans represent scenes and objects in rich feature spaces, carrying information that allows us to generalise about category memberships and abstract functions with few examples. What determines whether a neural network model generalises like a human? We tested how well the representations of $86$ pretrained neural network models mapped to human learning trajectories across two tasks where humans had to learn continuous relationships and categories of natural images. In these tasks, both human participants and neural networks successfully identified the relevant stimulus features within a few trials, demonstrating effective generalisation. We found that while training dataset size was a core determinant of alignment with human choices, contrastive training with multi-modal data (text and imagery) was a common feature of currently publicly available models that predicted human generalisation. Intrinsic dimensionality of representations had different effects on alignment for different model types. Lastly, we tested three sets of human-aligned representations and found no consistent improvements in predictive accuracy compared to the baselines. In conclusion, pretrained neural networks can serve to extract representations for cognitive models, as they appear to capture some fundamental aspects of cognition that are transferable across tasks. Both our paradigms and modelling approach offer a novel way to quantify alignment between neural networks and humans and extend cognitive science into more naturalistic domains.
Authors: Yann Claes, V\^an Anh Huynh-Thu, Pierre Geurts
Abstract: Learning processes by exploiting restricted domain knowledge is an important task across a plethora of scientific areas, with more and more hybrid training methods additively combining data-driven and model-based approaches. Although the obtained models are more accurate than purely data-driven models, the optimization process usually comes with sensitive regularization constraints. Furthermore, while such hybrid methods have been tested in various scientific applications, they have been mostly tested on dynamical systems, with only limited study about the influence of each model component on global performance and parameter identification. In this work, we introduce a new hybrid training approach based on partial dependence, which removes the need for intricate regularization. Moreover, we assess the performance of hybrid modeling against traditional machine learning methods on standard regression problems. We compare, on both synthetic and real regression problems, several approaches for training such hybrid models. We focus on hybrid methods that additively combine a parametric term with a machine learning term and investigate model-agnostic training procedures. Therefore, experiments are carried out with different types of machine learning models, including tree-based models and artificial neural networks. We also extend our partial dependence optimization process for dynamical systems forecasting and compare it to existing schemes.
Authors: Richard Cornelius Suwandi, Zhidi Lin, Feng Yin, Zhiguo Wang, Sergios Theodoridis
Abstract: Gaussian processes (GPs) stand as crucial tools in machine learning and signal processing, with their effectiveness hinging on kernel design and hyper-parameter optimization. This paper presents a novel GP linear multiple kernel (LMK) and a generic sparsity-aware distributed learning framework to optimize the hyper-parameters. The newly proposed grid spectral mixture product (GSMP) kernel is tailored for multi-dimensional data, effectively reducing the number of hyper-parameters while maintaining good approximation capability. We further demonstrate that the associated hyper-parameter optimization of this kernel yields sparse solutions. To exploit the inherent sparsity of the solutions, we introduce the Sparse LInear Multiple Kernel Learning (SLIM-KL) framework. The framework incorporates a quantized alternating direction method of multipliers (ADMM) scheme for collaborative learning among multiple agents, where the local optimization problem is solved using a distributed successive convex approximation (DSCA) algorithm. SLIM-KL effectively manages large-scale hyper-parameter optimization for the proposed kernel, simultaneously ensuring data privacy and minimizing communication costs. Theoretical analysis establishes convergence guarantees for the learning framework, while experiments on diverse datasets demonstrate the superior prediction performance and efficiency of our proposed methods.
Authors: Taeuk Jeong, Yoon Mo Jung, Euntack Lee
Abstract: Dimensionality reduction represents the process of generating a low dimensional representation of high dimensional data. Motivated by the formation control of mobile agents, we propose a nonlinear dynamical system for dimensionality reduction. The system consists of two parts; the control of neighbor points, addressing local structures, and the control of remote points, accounting for global structures.We also include a brief mathematical analysis of the model and its numerical procedure. Numerical experiments are performed on both synthetic and real datasets and comparisons with existing models demonstrate the soundness and effectiveness of the proposed model.
Authors: Amit Kumar Bhuyan, Hrishikesh Dutta, Subir Biswas
Abstract: This paper presents a Micro-Unmanned Aerial Vehicle (UAV)-enhanced content management system for disaster scenarios where communication infrastructure is generally compromised. Utilizing a hybrid network of stationary and mobile Micro-UAVs, this system aims to provide crucial content access to isolated communities. In the developed architecture, stationary anchor UAVs, equipped with vertical and lateral links, serve users in individual disaster-affected communities. and mobile micro-ferrying UAVs, with enhanced mobility, extend coverage across multiple such communities. The primary goal is to devise a content dissemination system that dynamically learns caching policies to maximize content accessibility to users left without communication infrastructure. The core contribution is an adaptive content dissemination framework that employs a decentralized Top-k Multi-Armed Bandit learning approach for efficient UAV caching decisions. This approach accounts for geo-temporal variations in content popularity and diverse user demands. Additionally, a Selective Caching Algorithm is proposed to minimize redundant content copies by leveraging inter-UAV information sharing. Through functional verification and performance evaluation, the proposed framework demonstrates improved system performance and adaptability across varying network sizes, micro-UAV swarms, and content popularity distributions.
Authors: Ted Edward Holmberg, Mahdi Abdelguerfi, Elias Ioup
Abstract: Spatiotemporal networks' observational capabilities are crucial for accurate data gathering and informed decisions across multiple sectors. This study focuses on the Spatiotemporal Ranged Observer-Observable Bipartite Network (STROOBnet), linking observational nodes (e.g., surveillance cameras) to events within defined geographical regions, enabling efficient monitoring. Using data from Real-Time Crime Camera (RTCC) systems and Calls for Service (CFS) in New Orleans, where RTCC combats rising crime amidst reduced police presence, we address the network's initial observational imbalances. Aiming for uniform observational efficacy, we propose the Proximal Recurrence approach. It outperformed traditional clustering methods like k-means and DBSCAN by offering holistic event frequency and spatial consideration, enhancing observational coverage.
Authors: Long-Fei Li, Yu-Jie Zhang, Peng Zhao, Zhi-Hua Zhou
Abstract: We study a new class of MDPs that employs multinomial logit (MNL) function approximation to ensure valid probability distributions over the state space. Despite its significant benefits, incorporating the non-linear function raises substantial challenges in both statistical and computational efficiency. The best-known result of Hwang and Oh [2023] has achieved an $\widetilde{\mathcal{O}}(\kappa^{-1}dH^2\sqrt{K})$ regret upper bound, where $\kappa$ is a problem-dependent quantity, $d$ is the feature dimension, $H$ is the episode length, and $K$ is the number of episodes. However, we observe that $\kappa^{-1}$ exhibits polynomial dependence on the number of reachable states, which can be as large as the state space size in the worst case and thus undermines the motivation for function approximation. Additionally, their method requires storing all historical data and the time complexity scales linearly with the episode count, which is computationally expensive. In this work, we propose a statistically efficient algorithm that achieves a regret of $\widetilde{\mathcal{O}}(dH^2\sqrt{K} + \kappa^{-1}d^2H^2)$, eliminating the dependence on $\kappa^{-1}$ in the dominant term for the first time. We then address the computational challenges by introducing an enhanced algorithm that achieves the same regret guarantee but with only constant cost. Finally, we establish the first lower bound for this problem, justifying the optimality of our results in $d$ and $K$.
Authors: Xiaoou Cheng, Jonathan Weare
Abstract: We quantify the efficiency of temporal difference (TD) learning over the direct, or Monte Carlo (MC), estimator for policy evaluation in reinforcement learning, with an emphasis on estimation of quantities related to rare events. Policy evaluation is complicated in the rare event setting by the long timescale of the event and by the need for \emph{relative accuracy} in estimates of very small values. Specifically, we focus on least-squares TD (LSTD) prediction for finite state Markov chains, and show that LSTD can achieve relative accuracy far more efficiently than MC. We prove a central limit theorem for the LSTD estimator and upper bound the \emph{relative asymptotic variance} by simple quantities characterizing the connectivity of states relative to the transition probabilities between them. Using this bound, we show that, even when both the timescale of the rare event and the relative accuracy of the MC estimator are exponentially large in the number of states, LSTD maintains a fixed level of relative accuracy with a total number of observed transitions of the Markov chain that is only \emph{polynomially} large in the number of states.
Authors: Abdullah Akg\"ul, Manuel Hau{\ss}mann, Melih Kandemir
Abstract: Current approaches to model-based offline reinforcement learning often incorporate uncertainty-based reward penalization to address the distributional shift problem. These approaches, commonly known as pessimistic value iteration, use Monte Carlo sampling to estimate the Bellman target to perform temporal difference-based policy evaluation. We find out that the randomness caused by this sampling step significantly delays convergence. We present a theoretical result demonstrating the strong dependency of suboptimality on the number of Monte Carlo samples taken per Bellman target calculation. Our main contribution is a deterministic approximation to the Bellman target that uses progressive moment matching, a method developed originally for deterministic variational inference. The resulting algorithm, which we call Moment Matching Offline Model-Based Policy Optimization (MOMBO), propagates the uncertainty of the next state through a nonlinear Q-network in a deterministic fashion by approximating the distributions of hidden layer activations by a normal distribution. We show that it is possible to provide tighter guarantees for the suboptimality of MOMBO than the existing Monte Carlo sampling approaches. We also observe MOMBO to converge faster than these approaches in a large set of benchmark tasks.
Authors: Jiaxin Shi, Kehang Han, Zhe Wang, Arnaud Doucet, Michalis K. Titsias
Abstract: Masked (or absorbing) diffusion is actively explored as an alternative to autoregressive models for generative modeling of discrete data. However, existing work in this area has been hindered by unnecessarily complex model formulations and unclear relationships between different perspectives, leading to suboptimal parameterization, training objectives, and ad hoc adjustments to counteract these issues. In this work, we aim to provide a simple and general framework that unlocks the full potential of masked diffusion models. We show that the continuous-time variational objective of masked diffusion models is a simple weighted integral of cross-entropy losses. Our framework also enables training generalized masked diffusion models with state-dependent masking schedules. When evaluated by perplexity, our models trained on OpenWebText surpass prior diffusion language models at GPT-2 scale and demonstrate superior performance on 4 out of 5 zero-shot language modeling tasks. Furthermore, our models vastly outperform previous discrete diffusion models on pixel-level image modeling, achieving 2.75 (CIFAR-10) and 3.40 (ImageNet 64x64) bits per dimension that are better than autoregressive models of similar sizes. Our code is available at https://github.com/google-deepmind/md4.
Authors: Wasif Khan, Seowung Leem, Kyle B. See, Joshua K. Wong, Shaoting Zhang, Ruogu Fang
Abstract: Foundation models (FMs) are large-scale deep learning models trained on massive datasets, often using self-supervised learning techniques. These models serve as a versatile base for a wide range of downstream tasks, including those in medicine and healthcare. FMs have demonstrated remarkable success across multiple healthcare domains. However, existing surveys in this field do not comprehensively cover all areas where FMs have made significant strides. In this survey, we present a comprehensive review of FMs in medicine, focusing on their evolution, learning strategies, flagship models, applications, and associated challenges. We examine how prominent FMs, such as the BERT and GPT families, are transforming various aspects of healthcare, including clinical large language models, medical image analysis, and omics research. Additionally, we provide a detailed taxonomy of FM-enabled healthcare applications, spanning clinical natural language processing, medical computer vision, graph learning, and other biology- and omics- related tasks. Despite the transformative potentials of FMs, they also pose unique challenges. This survey delves into these challenges and highlights open research questions and lessons learned to guide researchers and practitioners. Our goal is to provide valuable insights into the capabilities of FMs in health, facilitating responsible deployment and mitigating associated risks.
Authors: Yannis Flet-Berliac, Nathan Grinsztajn, Florian Strub, Bill Wu, Eugene Choi, Chris Cremer, Arash Ahmadian, Yash Chandak, Mohammad Gheshlaghi Azar, Olivier Pietquin, Matthieu Geist
Abstract: Reinforcement Learning (RL) has been used to finetune Large Language Models (LLMs) using a reward model trained from preference data, to better align with human judgment. The recently introduced direct alignment methods, which are often simpler, more stable, and computationally lighter, can more directly achieve this. However, these approaches cannot optimize arbitrary rewards, and the preference-based ones are not the only rewards of interest for LLMs (eg., unit tests for code generation or textual entailment for summarization, among others). RL-finetuning is usually done with a variation of policy gradient, which calls for on-policy or near-on-policy samples, requiring costly generations. We introduce Contrastive Policy Gradient, or CoPG, a simple and mathematically principled new RL algorithm that can estimate the optimal policy even from off-policy data. It can be seen as an off-policy policy gradient approach that does not rely on important sampling techniques and highlights the importance of using (the right) state baseline. We show this approach to generalize the direct alignment method IPO (identity preference optimization) and classic policy gradient. We experiment with the proposed CoPG on a toy bandit problem to illustrate its properties, as well as for finetuning LLMs on a summarization task, using a learned reward function considered as ground truth for the purpose of the experiments.
Authors: Qian Xie, Raul Astudillo, Peter I. Frazier, Ziv Scully, Alexander Terenin
Abstract: Bayesian optimization is a technique for efficiently optimizing unknown functions in a black-box manner. To handle practical settings where gathering data requires use of finite resources, it is desirable to explicitly incorporate function evaluation costs into Bayesian optimization policies. To understand how to do so, we develop a previously-unexplored connection between cost-aware Bayesian optimization and the Pandora's Box problem, a decision problem from economics. The Pandora's Box problem admits a Bayesian-optimal solution based on an expression called the Gittins index, which can be reinterpreted as an acquisition function. We study the use of this acquisition function for cost-aware Bayesian optimization, and demonstrate empirically that it performs well, particularly in medium-high dimensions. We further show that this performance carries over to classical Bayesian optimization without explicit evaluation costs. Our work constitutes a first step towards integrating techniques from Gittins index theory into Bayesian optimization.
Authors: Baiyu Peng, Aude Billard
Abstract: Planning for a wide range of real-world tasks necessitates to know and write all constraints. However, instances exist where these constraints are either unknown or challenging to specify accurately. A possible solution is to infer the unknown constraints from expert demonstration. The majority of prior works limit themselves to learning simple linear constraints, or require strong knowledge of the true constraint parameterization or environmental model. To mitigate these problems, this paper presents a positive-unlabeled (PU) learning approach to infer a continuous, arbitrary and possibly nonlinear, constraint from demonstration. From a PU learning view, We treat all data in demonstrations as positive (feasible) data, and learn a (sub)-optimal policy to generate high-reward-winning but potentially infeasible trajectories, which serve as unlabeled data containing both feasible and infeasible states. Under an assumption on data distribution, a feasible-infeasible classifier (i.e., constraint model) is learned from the two datasets through a postprocessing PU learning technique. The entire method employs an iterative framework alternating between updating the policy, which generates and selects higher-reward policies, and updating the constraint model. Additionally, a memory buffer is introduced to record and reuse samples from previous iterations to prevent forgetting. The effectiveness of the proposed method is validated in two Mujoco environments, successfully inferring continuous nonlinear constraints and outperforming a baseline method in terms of constraint accuracy and policy safety.
Authors: Xavier Gonzalez, Andrew Warrington, Jimmy T. H. Smith, Scott W. Linderman
Abstract: Transformers and linear state space models can be evaluated in parallel on modern hardware, but evaluating nonlinear RNNs appears to be an inherently sequential problem. Recently, however, Lim et al. '24 developed an approach called DEER, which evaluates nonlinear RNNs in parallel by posing the states as the solution to a fixed-point problem. They derived a parallel form of Newton's method to solve the fixed-point problem and achieved significant speedups over sequential evaluation. However, the computational complexity of DEER is cubic in the state size, and the algorithm can suffer from numerical instability. We address these limitations with two novel contributions. To reduce the computational complexity, we apply quasi-Newton approximations and show they converge comparably to Newton, use less memory, and are faster. To stabilize DEER, we leverage a connection between the Levenberg-Marquardt algorithm and Kalman smoothing, which we call ELK. This connection allows us to stabilize Newton's method while using efficient parallelized Kalman smoothing algorithms to retain performance. Through several experiments, we show that these innovations allow for parallel evaluation of nonlinear RNNs at larger scales and with greater stability.
Authors: Bao Gia Doan, Afshar Shamsi, Xiao-Yu Guo, Arash Mohammadi, Hamid Alinejad-Rokny, Dino Sejdinovic, Damien Teney, Damith C. Ranasinghe, Ehsan Abbasnejad
Abstract: Computational complexity of Bayesian learning is impeding its adoption in practical, large-scale tasks. Despite demonstrations of significant merits such as improved robustness and resilience to unseen or out-of-distribution inputs over their non- Bayesian counterparts, their practical use has faded to near insignificance. In this study, we introduce an innovative framework to mitigate the computational burden of Bayesian neural networks (BNNs). Our approach follows the principle of Bayesian techniques based on deep ensembles, but significantly reduces their cost via multiple low-rank perturbations of parameters arising from a pre-trained neural network. Both vanilla version of ensembles as well as more sophisticated schemes such as Bayesian learning with Stein Variational Gradient Descent (SVGD), previously deemed impractical for large models, can be seamlessly implemented within the proposed framework, called Bayesian Low-Rank LeArning (Bella). In a nutshell, i) Bella achieves a dramatic reduction in the number of trainable parameters required to approximate a Bayesian posterior; and ii) it not only maintains, but in some instances, surpasses the performance of conventional Bayesian learning methods and non-Bayesian baselines. Our results with large-scale tasks such as ImageNet, CAMELYON17, DomainNet, VQA with CLIP, LLaVA demonstrate the effectiveness and versatility of Bella in building highly scalable and practical Bayesian deep models for real-world applications.
Authors: Jung-Hoon Cho, Vindula Jayawardana, Sirui Li, Cathy Wu
Abstract: Deep reinforcement learning (RL) is a powerful approach to complex decision making. However, one issue that limits its practical application is its brittleness, sometimes failing to train in the presence of small changes in the environment. Motivated by the success of zero-shot transfer-where pre-trained models perform well on related tasks-we consider the problem of selecting a good set of training tasks to maximize generalization performance across a range of tasks. Given the high cost of training, it is critical to select training tasks strategically, but not well understood how to do so. We hence introduce Model-Based Transfer Learning (MBTL), which layers on top of existing RL methods to effectively solve contextual RL problems. MBTL models the generalization performance in two parts: 1) the performance set point, modeled using Gaussian processes, and 2) performance loss (generalization gap), modeled as a linear function of contextual similarity. MBTL combines these two pieces of information within a Bayesian optimization (BO) framework to strategically select training tasks. We show theoretically that the method exhibits sublinear regret in the number of training tasks and discuss conditions to further tighten regret bounds. We experimentally validate our methods using urban traffic and standard continuous control benchmarks. The experimental results suggest that MBTL can achieve up to 43x improved sample efficiency compared with canonical independent training and multi-task training. Further experiments demonstrate the efficacy of BO and the insensitivity to the underlying RL algorithm and hyperparameters. This work lays the foundations for investigating explicit modeling of generalization, thereby enabling principled yet effective methods for contextual RL.
Authors: Shresth Verma, Niclas Boehmer, Lingkai Kong, Milind Tambe
Abstract: LLMs are increasingly used to design reward functions based on human preferences in Reinforcement Learning (RL). We focus on LLM-designed rewards for Restless Multi-Armed Bandits, a framework for allocating limited resources among agents. In applications such as public health, this approach empowers grassroots health workers to tailor automated allocation decisions to community needs. In the presence of multiple agents, altering the reward function based on human preferences can impact subpopulations very differently, leading to complex tradeoffs and a multi-objective resource allocation problem. We are the first to present a principled method termed Social Choice Language Model for dealing with these tradeoffs for LLM-designed rewards for multiagent planners in general and restless bandits in particular. The novel part of our model is a transparent and configurable selection component, called an adjudicator, external to the LLM that controls complex tradeoffs via a user-selected social welfare function. Our experiments demonstrate that our model reliably selects more effective, aligned, and balanced reward functions compared to purely LLM-based approaches.
Authors: Muhammad Rajabinasab, Anton D. Lautrup, Tobias Hyrup, Arthur Zimek
Abstract: Expressive evaluation metrics are indispensable for informative experiments in all areas, and while several metrics are established in some areas, in others, such as feature selection, only indirect or otherwise limited evaluation metrics are found. In this paper, we propose a novel evaluation metric to address several problems of its predecessors and allow for flexible and reliable evaluation of feature selection algorithms. The proposed metric is a dynamic metric with two properties that can be used to evaluate both the performance and the stability of a feature selection algorithm. We conduct several empirical experiments to illustrate the use of the proposed metric in the successful evaluation of feature selection algorithms. We also provide a comparison and analysis to show the different aspects involved in the evaluation of the feature selection algorithms. The results indicate that the proposed metric is successful in carrying out the evaluation task for feature selection algorithms. This paper is an extended version of a paper published at SISAP 2024.
Authors: Manuel Lecha, Andrea Cavallo, Francesca Dominici, Elvin Isufi, Claudio Battiloro
Abstract: Topological Deep Learning (TDL) has emerged as a paradigm to process and learn from signals defined on higher-order combinatorial topological spaces, such as simplicial or cell complexes. Although many complex systems have an asymmetric relational structure, most TDL models forcibly symmetrize these relationships. In this paper, we first introduce a novel notion of higher-order directionality and we then design Directed Simplicial Neural Networks (Dir-SNNs) based on it. Dir-SNNs are message-passing networks operating on directed simplicial complexes able to leverage directed and possibly asymmetric interactions among the simplices. To our knowledge, this is the first TDL model using a notion of higher-order directionality. We theoretically and empirically prove that Dir-SNNs are more expressive than their directed graph counterpart in distinguishing isomorphic directed graphs. Experiments on a synthetic source localization task demonstrate that Dir-SNNs outperform undirected SNNs when the underlying complex is directed, and perform comparably when the underlying complex is undirected.
Authors: Matthias Jakobs, Thomas Liebig
Abstract: Recent works for time-series forecasting more and more leverage the high predictive power of Deep Learning models. With this increase in model complexity, however, comes a lack in understanding of the underlying model decision process, which is problematic for high-stakes application scenarios. At the same time, simple, interpretable forecasting methods such as ARIMA still perform very well, sometimes on-par, with Deep Learning approaches. We argue that simple models are good enough most of the time, and that forecasting performance could be improved by choosing a Deep Learning method only for few, important predictions, increasing the overall interpretability of the forecasting process. In this context, we propose a novel online model selection framework which learns to identify these predictions. An extensive empirical study on various real-world datasets shows that our selection methodology performs comparable to state-of-the-art online model selections methods in most cases while being significantly more interpretable. We find that almost always choosing a simple autoregressive linear model for forecasting results in competitive performance, suggesting that the need for opaque black-box models in time-series forecasting might be smaller than recent works would suggest.
Authors: Jie Shen
Abstract: Understanding noise tolerance of machine learning algorithms is a central quest in learning theory. In this work, we study the problem of computationally efficient PAC learning of halfspaces in the presence of malicious noise, where an adversary can corrupt both instances and labels of training samples. The best-known noise tolerance either depends on a target error rate under distributional assumptions or on a margin parameter under large-margin conditions. In this work, we show that when both types of conditions are satisfied, it is possible to achieve constant noise tolerance by minimizing a reweighted hinge loss. Our key ingredients include: 1) an efficient algorithm that finds weights to control the gradient deterioration from corrupted samples, and 2) a new analysis on the robustness of the hinge loss equipped with such weights.
Authors: Xinjian Zhao, Wei Pang, Xiangru Jian, Yaoyao Xu, Chaolong Ying, Tianshu Yu
Abstract: Graph self-supervised learning (GSSL) has emerged as a compelling framework for extracting informative representations from graph-structured data without extensive reliance on labeled inputs. In this study, we introduce Graph Interplay (GIP), an innovative and versatile approach that significantly enhances the performance equipped with various existing GSSL methods. To this end, GIP advocates direct graph-level communications by introducing random inter-graph edges within standard batches. Against GIP's simplicity, we further theoretically show that \textsc{GIP} essentially performs a principled manifold separation via combining inter-graph message passing and GSSL, bringing about more structured embedding manifolds and thus benefits a series of downstream tasks. Our empirical study demonstrates that GIP surpasses the performance of prevailing GSSL methods across multiple benchmarks by significant margins, highlighting its potential as a breakthrough approach. Besides, GIP can be readily integrated into a series of GSSL methods and consistently offers additional performance gain. This advancement not only amplifies the capability of GSSL but also potentially sets the stage for a novel graph learning paradigm in a broader sense.
Authors: Tom A. Lamb, Adam Davies, Alasdair Paren, Philip H. S. Torr, Francesco Pinto
Abstract: Despite the success of Instruction Tuning (IT) in training large language models (LLMs) to perform arbitrary user-specified tasks, these models often still leverage spurious or biased features learned from their training data, leading to undesired behaviours when deploying them in new contexts. In this work, we introduce Focus Instruction Tuning (FIT), which trains LLMs to condition their responses by focusing on specific features whilst ignoring others, leading to different behaviours based on what features are specified. Across several experimental settings, we show that focus-tuned models can be adaptively steered by focusing on different features at inference-time: for instance, robustness can be improved by focusing on task-causal features and ignoring spurious features, and social bias can be mitigated by ignoring demographic categories. Furthermore, FIT can steer behaviour in new contexts, generalising under distribution shift and to new unseen features at inference time, and thereby facilitating more robust, fair, and controllable LLM applications in real-world environments.
Authors: Kai Sandbrink, Jan P. Bauer, Alexandra M. Proca, Andrew M. Saxe, Christopher Summerfield, Ali Hummos
Abstract: Animals survive in dynamic environments changing at arbitrary timescales, but such data distribution shifts are a challenge to neural networks. To adapt to change, neural systems may change a large number of parameters, which is a slow process involving forgetting past information. In contrast, animals leverage distribution changes to segment their stream of experience into tasks and associate them with internal task abstracts. Animals can then respond flexibly by selecting the appropriate task abstraction. However, how such flexible task abstractions may arise in neural systems remains unknown. Here, we analyze a linear gated network where the weights and gates are jointly optimized via gradient descent, but with neuron-like constraints on the gates including a faster timescale, nonnegativity, and bounded activity. We observe that the weights self-organize into modules specialized for tasks or sub-tasks encountered, while the gates layer forms unique representations that switch the appropriate weight modules (task abstractions). We analytically reduce the learning dynamics to an effective eigenspace, revealing a virtuous cycle: fast adapting gates drive weight specialization by protecting previous knowledge, while weight specialization in turn increases the update rate of the gating layer. Task switching in the gating layer accelerates as a function of curriculum block size and task training, mirroring key findings in cognitive neuroscience. We show that the discovered task abstractions support generalization through both task and subtask composition, and we extend our findings to a non-linear network switching between two tasks. Overall, our work offers a theory of cognitive flexibility in animals as arising from joint gradient descent on synaptic and neural gating in a neural network architecture.
Authors: Anika Shrivastava, Renu Rameshan, Samar Agnihotri
Abstract: Understanding the latent spaces learned by deep learning models is crucial in exploring how they represent and generate complex data. Autoencoders (AEs) have played a key role in the area of representation learning, with numerous regularization techniques and training principles developed not only to enhance their ability to learn compact and robust representations, but also to reveal how different architectures influence the structure and smoothness of the lower-dimensional non-linear manifold. We strive to characterize the structure of the latent spaces learned by different autoencoders including convolutional autoencoders (CAEs), denoising autoencoders (DAEs), and variational autoencoders (VAEs) and how they change with the perturbations in the input. By characterizing the matrix manifolds corresponding to the latent spaces, we provide an explanation for the well-known observation that the latent spaces of CAE and DAE form non-smooth manifolds, while that of VAE forms a smooth manifold. We also map the points of the matrix manifold to a Hilbert space using distance preserving transforms and provide an alternate view in terms of the subspaces generated in the Hilbert space as a function of the distortion in the input. The results show that the latent manifolds of CAE and DAE are stratified with each stratum being a smooth product manifold, while the manifold of VAE is a smooth product manifold of two symmetric positive definite matrices and a symmetric positive semi-definite matrix.
Authors: Yuan-Heng Wang, Hoshin V. Gupta
Abstract: Despite the excellent real-world predictive performance of modern machine learning (ML) methods, many scientists remain hesitant to discard traditional physical-conceptual (PC) approaches due mainly to their relative interpretability, which contributes to credibility during decision-making. In this context, a currently underexplored aspect of ML is how to develop minimally-optimal representations that can facilitate better insight regarding system functioning. Regardless of how this is achieved, it is arguably true that parsimonious representations better support the advancement of scientific understanding. Our own view is that ML-based modeling of geoscientific systems should be based in the use of computational units that are fundamentally interpretable by design. This paper continues our exploration of how the strengths of ML can be exploited in the service of better understanding via scientific investigation. Here, we use the Mass Conserving Perceptron (MCP) as the fundamental computational unit in a generic network architecture consisting of nodes arranged in series and parallel to explore several generic and important issues related to the use of observational data for constructing input-state-output models of dynamical systems. In the context of lumped catchment modeling, we show that physical interpretability and excellent predictive performance can both be achieved using a relatively parsimonious distributed-state multiple-flow-path network with context-dependent gating and information sharing across the nodes, suggesting that MCP-based modeling can play a significant role in application of ML to geoscientific investigation.
Authors: Alex Morehead, Jianlin Cheng
Abstract: Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding ligands concurrently or have been rigorously benchmarked on pharmacologically relevant drug targets, hindering their widespread adoption in drug discovery efforts. In this work, we propose FlowDock, the first deep geometric generative model based on conditional flow matching that learns to directly map unbound (apo) structures to their bound (holo) counterparts for an arbitrary number of binding ligands. Furthermore, FlowDock provides predicted structural confidence scores and binding affinity values with each of its generated protein-ligand complex structures, enabling fast virtual screening of new (multi-ligand) drug targets. For the well-known PoseBusters Benchmark dataset, FlowDock outperforms single-sequence AlphaFold 3 with a 51% blind docking success rate using unbound (apo) protein input structures and without any information derived from multiple sequence alignments, and for the challenging new DockGen-E dataset, FlowDock outperforms single-sequence AlphaFold 3 and matches single-sequence Chai-1 for binding pocket generalization. Additionally, in the ligand category of the 16th community-wide Critical Assessment of Techniques for Structure Prediction (CASP16), FlowDock ranked among the top-5 methods for pharmacological binding affinity estimation across 140 protein-ligand complexes, demonstrating the efficacy of its learned representations in virtual screening. Source code, data, and pre-trained models are available at https://github.com/BioinfoMachineLearning/FlowDock.
Authors: Wei Chen, Guo Ye, Yakun Wang, Zhao Zhang, Libang Zhang, Daixin Wang, Zhiqiang Zhang, Fuzhen Zhuang
Abstract: Unsupervised Graph Domain Adaptation (UGDA) seeks to bridge distribution shifts between domains by transferring knowledge from labeled source graphs to given unlabeled target graphs. Existing UGDA methods primarily focus on aligning features in the latent space learned by graph neural networks (GNNs) across domains, often overlooking structural shifts, resulting in limited effectiveness when addressing structurally complex transfer scenarios. Given the sensitivity of GNNs to local structural features, even slight discrepancies between source and target graphs could lead to significant shifts in node embeddings, thereby reducing the effectiveness of knowledge transfer. To address this issue, we introduce a novel approach for UGDA called Target-Domain Structural Smoothing (TDSS). TDSS is a simple and effective method designed to perform structural smoothing directly on the target graph, thereby mitigating structural distribution shifts and ensuring the consistency of node representations. Specifically, by integrating smoothing techniques with neighborhood sampling, TDSS maintains the structural coherence of the target graph while mitigating the risk of over-smoothing. Our theoretical analysis shows that TDSS effectively reduces target risk by improving model smoothness. Empirical results on three real-world datasets demonstrate that TDSS outperforms recent state-of-the-art baselines, achieving significant improvements across six transfer scenarios. The code is available in https://github.com/cwei01/TDSS.
Authors: Guoming Li, Jian Yang, Shangsong Liang
Abstract: Approximation-based spectral graph neural networks, which construct graph filters with function approximation, have shown substantial performance in graph learning tasks. Despite their great success, existing works primarily employ polynomial approximation to construct the filters, whereas another superior option, namely ration approximation, remains underexplored. Although a handful of prior works have attempted to deploy the rational approximation, their implementations often involve intensive computational demands or still resort to polynomial approximations, hindering full potential of the rational graph filters. To address the issues, this paper introduces ERGNN, a novel spectral GNN with explicitly-optimized rational filter. ERGNN adopts a unique two-step framework that sequentially applies the numerator filter and the denominator filter to the input signals, thus streamlining the model paradigm while enabling explicit optimization of both numerator and denominator of the rational filter. Extensive experiments validate the superiority of ERGNN over state-of-the-art methods, establishing it as a practical solution for deploying rational-based GNNs.
Authors: Yupei Zhang, Ruojia Feng, Yifei Wang, Xuequn Shang
Abstract: This paper introduces FDSC, a private-protected subspace clustering (SC) approach with federated learning (FC) schema. In each client, there is a deep subspace clustering network accounting for grouping the isolated data, composed of a encode network, a self-expressive layer, and a decode network. FDSC is achieved by uploading the encode network to communicate with other clients in the server. Besides, FDSC is also enhanced by preserving the local neighborhood relationship in each client. With the effects of federated learning and locality preservation, the learned data features from the encoder are boosted so as to enhance the self-expressiveness learning and result in better clustering performance. Experiments test FDSC on public datasets and compare with other clustering methods, demonstrating the effectiveness of FDSC.
Authors: Zhihao Yao
Abstract: Contrastive learning has gained significant attention in short text clustering, yet it has an inherent drawback of mistakenly identifying samples from the same category as negatives and then separating them in the feature space (false negative separation), which hinders the generation of superior representations. To generate more discriminative representations for efficient clustering, we propose a novel short text clustering method, called Discriminative Representation learning via \textbf{A}ttention-\textbf{E}nhanced \textbf{C}ontrastive \textbf{L}earning for Short Text Clustering (\textbf{AECL}). The \textbf{AECL} consists of two modules which are the pseudo-label generation module and the contrastive learning module. Both modules build a sample-level attention mechanism to capture similarity relationships between samples and aggregate cross-sample features to generate consistent representations. Then, the former module uses the more discriminative consistent representation to produce reliable supervision information for assist clustering, while the latter module explores similarity relationships and consistent representations optimize the construction of positive samples to perform similarity-guided contrastive learning, effectively addressing the false negative separation issue. Experimental results demonstrate that the proposed \textbf{AECL} outperforms state-of-the-art methods. If the paper is accepted, we will open-source the code.
Authors: Raghav Singhal, Zachary Horvitz, Ryan Teehan, Mengye Ren, Zhou Yu, Kathleen McKeown, Rajesh Ranganath
Abstract: Diffusion models produce impressive results in modalities ranging from images and video to protein design and text. However, generating samples with user-specified properties remains a challenge. Recent research proposes fine-tuning models to maximize rewards that capture desired properties, but these methods require expensive training and are prone to mode collapse. In this work, we propose Feynman Kac (FK) steering, an inference-time framework for steering diffusion models with reward functions. FK steering works by sampling a system of multiple interacting diffusion processes, called particles, and resampling particles at intermediate steps based on scores computed using functions called potentials. Potentials are defined using rewards for intermediate states and are selected such that a high value indicates that the particle will yield a high-reward sample. We explore various choices of potentials, intermediate rewards, and samplers. We evaluate FK steering on text-to-image and text diffusion models. For steering text-to-image models with a human preference reward, we find that FK steering a 0.8B parameter model outperforms a 2.6B parameter fine-tuned model on prompt fidelity, with faster sampling and no training. For steering text diffusion models with rewards for text quality and specific text attributes, we find that FK steering generates lower perplexity, more linguistically acceptable outputs and enables gradient-free control of attributes like toxicity. Our results demonstrate that inference-time scaling and steering of diffusion models, even with off-the-shelf rewards, can provide significant sample quality gains and controllability benefits. Code is available at https://github.com/zacharyhorvitz/Fk-Diffusion-Steering .
URLs: https://github.com/zacharyhorvitz/Fk-Diffusion-Steering
Authors: Zhengzhong Liu, Bowen Tan, Hongyi Wang, Willie Neiswanger, Tianhua Tao, Haonan Li, Fajri Koto, Yuqi Wang, Suqi Sun, Omkar Pangarkar, Richard Fan, Yi Gu, Victor Miller, Liqun Ma, Liping Tang, Nikhil Ranjan, Yonghao Zhuang, Guowei He, Renxi Wang, Mingkai Deng, Robin Algayres, Yuanzhi Li, Zhiqiang Shen, Preslav Nakov, Eric Xing
Abstract: We detail the training of the LLM360 K2-65B model, scaling up our 360-degree OPEN SOURCE approach to the largest and most powerful models under project LLM360. While open-source LLMs continue to advance, the answer to "How are the largest LLMs trained?" remains unclear within the community. The implementation details for such high-capacity models are often protected due to business considerations associated with their high cost. This lack of transparency prevents LLM researchers from leveraging valuable insights from prior experience, e.g., "What are the best practices for addressing loss spikes?" The LLM360 K2 project addresses this gap by providing full transparency and access to resources accumulated during the training of LLMs at the largest scale. This report highlights key elements of the K2 project, including our first model, K2 DIAMOND, a 65 billion-parameter LLM that surpasses LLaMA-65B and rivals LLaMA2-70B, while requiring fewer FLOPs and tokens. We detail the implementation steps and present a longitudinal analysis of K2 DIAMOND's capabilities throughout its training process. We also outline ongoing projects such as TXT360, setting the stage for future models in the series. By offering previously unavailable resources, the K2 project also resonates with the 360-degree OPEN SOURCE principles of transparency, reproducibility, and accessibility, which we believe are vital in the era of resource-intensive AI research.
Authors: Adrian Celaya, David Fuentes, Beatrice Riviere
Abstract: Physics-informed neural networks (PINNs) have gained significant attention for solving forward and inverse problems related to partial differential equations (PDEs). While advancements in loss functions and network architectures have improved PINN accuracy, the impact of collocation point sampling on their performance remains underexplored. Fixed sampling methods, such as uniform random sampling and equispaced grids, can fail to capture critical regions with high solution gradients, limiting their effectiveness for complex PDEs. Adaptive methods, inspired by adaptive mesh refinement from traditional numerical methods, address this by dynamically updating collocation points during training but may overlook residual dynamics between updates, potentially losing valuable information. To overcome this limitation, we propose an adaptive collocation point selection strategy utilizing the QR Discrete Empirical Interpolation Method (QR-DEIM), a reduced-order modeling technique for efficiently approximating nonlinear functions. Our results on benchmark PDEs, including the wave, Allen-Cahn, and Burgers' equations, demonstrate that our QR-DEIM-based approach improves PINN accuracy compared to existing methods, offering a promising direction for adaptive collocation point strategies.
Authors: Xiao Xu, Qiong Wu, Pingyi Fan, Kezhi Wang
Abstract: Vehicle-to-Infrastructure (V2I) technology enables information exchange between vehicles and road infrastructure. Specifically, when a vehicle approaches a roadside unit (RSU), it can exchange information with the RSU to obtain accurate data that assists in driving. With the release of the 3rd Generation Partnership Project (3GPP) Release 16, which includes the 5G New Radio (NR) Vehicle-to-Everything (V2X) standards, vehicles typically adopt mode-2 communication using sensing-based semi-persistent scheduling (SPS) for resource allocation. In this approach, vehicles identify candidate resources within a selection window and exclude ineligible resources based on information from a sensing window. However, vehicles often drive at different speeds, resulting in varying amounts of data transmission with RSUs as they pass by, which leads to unfair access. Therefore, it is essential to design an access scheme that accounts for different vehicle speeds to achieve fair access across the network. This paper formulates an optimization problem for vehicular networks and proposes a multi-objective optimization scheme to address it by adjusting the selection window in the SPS mechanism of 5G NR V2I mode-2. Simulation results demonstrate the effectiveness of the proposed scheme
Authors: Noelle Y. L. Wong, Eng Yeow Cheu, Zhonglin Chiam, Dipti Srinivasan
Abstract: Conflicting objectives present a considerable challenge in interleaving multi-task learning, necessitating the need for meticulous design and balance to ensure effective learning of a representative latent data space across all tasks without mutual negative impact. Drawing inspiration from the concept of marginal and conditional probability distributions in probability theory, we design a principled and well-founded approach to disentangle the original input into marginal and conditional probability distributions in the latent space of a variational autoencoder. Our proposed model, Deep Disentangled Interleaving Variational Encoding (DeepDIVE) learns disentangled features from the original input to form clusters in the embedding space and unifies these features via the cross-attention mechanism in the fusion stage. We theoretically prove that combining the objectives for reconstruction and forecasting fully captures the lower bound and mathematically derive a loss function for disentanglement using Na\"ive Bayes. Under the assumption that the prior is a mixture of log-concave distributions, we also establish that the Kullback-Leibler divergence between the prior and the posterior is upper bounded by a function minimized by the minimizer of the cross entropy loss, informing our adoption of radial basis functions (RBF) and cross entropy with interleaving training for DeepDIVE to provide a justified basis for convergence. Experiments on two public datasets show that DeepDIVE disentangles the original input and yields forecast accuracies better than the original VAE and comparable to existing state-of-the-art baselines.
Authors: Lorenzo Rimella, Nick Whiteley
Abstract: We define an evolving in-time Bayesian neural network called a Hidden Markov Neural Network, which addresses the crucial challenge in time-series forecasting and continual learning: striking a balance between adapting to new data and appropriately forgetting outdated information. This is achieved by modelling the weights of a neural network as the hidden states of a Hidden Markov model, with the observed process defined by the available data. A filtering algorithm is employed to learn a variational approximation of the evolving-in-time posterior distribution over the weights. By leveraging a sequential variant of Bayes by Backprop, enriched with a stronger regularization technique called variational DropConnect, Hidden Markov Neural Networks achieve robust regularization and scalable inference. Experiments on MNIST, dynamic classification tasks, and next-frame forecasting in videos demonstrate that Hidden Markov Neural Networks provide strong predictive performance while enabling effective uncertainty quantification.
Authors: Jiajin Li, Linglingzhi Zhu, Anthony Man-Cho So
Abstract: Nonconvex-nonconcave minimax optimization has gained widespread interest over the last decade. However, most existing works focus on variants of gradient descent-ascent (GDA) algorithms, which are only applicable to smooth nonconvex-concave settings. To address this limitation, we propose a novel algorithm named smoothed proximal linear descent-ascent (smoothed PLDA), which can effectively handle a broad range of structured nonsmooth nonconvex-nonconcave minimax problems. Specifically, we consider the setting where the primal function has a nonsmooth composite structure and the dual function possesses the Kurdyka-Lojasiewicz (KL) property with exponent $\theta \in [0,1)$. We introduce a novel convergence analysis framework for smoothed PLDA, the key components of which are our newly developed nonsmooth primal error bound and dual error bound. Using this framework, we show that smoothed PLDA can find both $\epsilon$-game-stationary points and $\epsilon$-optimization-stationary points of the problems of interest in $\mathcal{O}(\epsilon^{-2\max\{2\theta,1\}})$ iterations. Furthermore, when $\theta \in [0,\frac{1}{2}]$, smoothed PLDA achieves the optimal iteration complexity of $\mathcal{O}(\epsilon^{-2})$. To further demonstrate the effectiveness and wide applicability of our analysis framework, we show that certain max-structured problem possesses the KL property with exponent $\theta=0$ under mild assumptions. As a by-product, we establish algorithm-independent quantitative relationships among various stationarity concepts, which may be of independent interest.
Authors: Zhe Wang, Aladine Chetouani, Mohamed Jarraya, Yung Hsin Chen, Yuhua Ru, Fang Chen, Fabian Bauer, Liping Zhang, Didier Hans, Rachid Jennane
Abstract: Knee Osteoarthritis (KOA) is a common musculoskeletal condition that significantly affects mobility and quality of life, particularly in elderly populations. However, training deep learning models for early KOA classification is often hampered by the limited availability of annotated medical datasets, owing to the high costs and labour-intensive nature of data labelling. Traditional data augmentation techniques, while useful, rely on simple transformations and fail to introduce sufficient diversity into the dataset. To address these challenges, we propose the Key-Exchange Convolutional Auto-Encoder (KECAE) as an innovative Artificial Intelligence (AI)-based data augmentation strategy for early KOA classification. Our model employs a convolutional autoencoder with a novel key-exchange mechanism that generates synthetic images by selectively exchanging key pathological features between X-ray images, which not only diversifies the dataset but also ensures the clinical validity of the augmented data. A hybrid loss function is introduced to supervise feature learning and reconstruction, integrating multiple components, including reconstruction, supervision, and feature separation losses. Experimental results demonstrate that the KECAE-generated data significantly improve the performance of KOA classification models, with accuracy gains of up to 1.98% across various standard and state-of-the-art architectures. Furthermore, a clinical validation study involving expert radiologists confirms the anatomical plausibility and diagnostic realism of the synthetic outputs. These findings highlight the potential of KECAE as a robust tool for augmenting medical datasets in early KOA detection.
Authors: Rohit Bharadwaj, Muzammal Naseer, Salman Khan, Fahad Shahbaz Khan
Abstract: In this work, we address the challenging and emergent problem of novel object detection (NOD), focusing on the accurate detection of both known and novel object categories during inference. Traditional object detection algorithms are inherently closed-set, limiting their capability to handle NOD. We present a novel approach to transform existing closed-set detectors into open-set detectors. This transformation is achieved by leveraging the complementary strengths of pre-trained foundational models, specifically CLIP and SAM, through our cooperative mechanism. Furthermore, by integrating this mechanism with state-of-the-art open-set detectors such as GDINO, we establish new benchmarks in object detection performance. Our method achieves 17.42 mAP in novel object detection and 42.08 mAP for known objects on the challenging LVIS dataset. Adapting our approach to the COCO OVD split, we surpass the current state-of-the-art by a margin of 7.2 $ \text{AP}_{50} $ for novel classes. Our code is available at https://rohit901.github.io/coop-foundation-models/ .
Authors: Yifei Xiong, Xiliang Yang, Sanguo Zhang, Zhijian He
Abstract: Sequential neural posterior estimation (SNPE) techniques have been recently proposed for dealing with simulation-based models with intractable likelihoods. Unlike approximate Bayesian computation, SNPE techniques learn the posterior from sequential simulation using neural network-based conditional density estimators by minimizing a specific loss function. The SNPE method proposed by Lueckmann et al. (2017) used a calibration kernel to boost the sample weights around the observed data, resulting in a concentrated loss function. However, the use of calibration kernels may increase the variances of both the empirical loss and its gradient, making the training inefficient. To improve the stability of SNPE, this paper proposes to use an adaptive calibration kernel and several variance reduction techniques. The proposed method greatly speeds up the process of training and provides a better approximation of the posterior than the original SNPE method and some existing competitors as confirmed by numerical experiments. We also managed to demonstrate the superiority of the proposed method for a high-dimensional model with a real-world dataset.
Authors: Elizaveta Tennant, Stephen Hailes, Mirco Musolesi
Abstract: Increasing interest in ensuring the safety of next-generation Artificial Intelligence (AI) systems calls for novel approaches to embedding morality into autonomous agents. This goal differs qualitatively from traditional task-specific AI methodologies. In this paper, we provide a systematization of existing approaches to the problem of introducing morality in machines - modelled as a continuum. Our analysis suggests that popular techniques lie at the extremes of this continuum - either being fully hard-coded into top-down, explicit rules, or entirely learned in a bottom-up, implicit fashion with no direct statement of any moral principle (this includes learning from human feedback, as applied to the training and finetuning of large language models, or LLMs). Given the relative strengths and weaknesses of each type of methodology, we argue that more hybrid solutions are needed to create adaptable and robust, yet controllable and interpretable agentic systems. To that end, this paper discusses both the ethical foundations (including deontology, consequentialism and virtue ethics) and implementations of morally aligned AI systems. We present a series of case studies that rely on intrinsic rewards, moral constraints or textual instructions, applied to either pure-Reinforcement Learning or LLM-based agents. By analysing these diverse implementations under one framework, we compare their relative strengths and shortcomings in developing morally aligned AI systems. We then discuss strategies for evaluating the effectiveness of moral learning agents. Finally, we present open research questions and implications for the future of AI safety and ethics which are emerging from this hybrid framework.
Authors: Viktor Stein, Sebastian Neumayer, Nicolaj Rux, Gabriele Steidl
Abstract: Commonly used $f$-divergences of measures, e.g., the Kullback-Leibler divergence, are subject to limitations regarding the support of the involved measures. A remedy is regularizing the $f$-divergence by a squared maximum mean discrepancy (MMD) associated with a characteristic kernel $K$. We use the kernel mean embedding to show that this regularization can be rewritten as the Moreau envelope of some function on the associated reproducing kernel Hilbert space. Then, we exploit well-known results on Moreau envelopes in Hilbert spaces to analyze the MMD-regularized $f$-divergences, particularly their gradients. Subsequently, we use our findings to analyze Wasserstein gradient flows of MMD-regularized $f$-divergences. We provide proof-of-the-concept numerical examples for flows starting from empirical measures. Here, we cover $f$-divergences with infinite and finite recession constants. Lastly, we extend our results to the tight variational formulation of $f$-divergences and numerically compare the resulting flows.
Authors: Yang Peng, Liangyu Zhang, Zhihua Zhang
Abstract: Distributional reinforcement learning (DRL) has achieved empirical success in various domains. One core task in DRL is distributional policy evaluation, which involves estimating the return distribution $\eta^\pi$ for a given policy $\pi$. Distributional temporal difference learning has been accordingly proposed, which extends the classic temporal difference learning (TD) in RL. In this paper, we focus on the non-asymptotic statistical rates of distributional TD. To facilitate theoretical analysis, we propose non-parametric distributional TD (NTD). For a $\gamma$-discounted infinite-horizon tabular Markov decision process, we show that for NTD with a generative model, we need $\tilde{O}(\varepsilon^{-2}\mu_{\min}^{-1}(1-\gamma)^{-3})$ interactions with the environment to achieve an $\varepsilon$-optimal estimator with high probability, when the estimation error is measured by the $1$-Wasserstein. This sample complexity bound is minimax optimal up to logarithmic factors. In addition, we revisit categorical distributional TD (CTD), showing that the same non-asymptotic convergence bounds hold for CTD in the case of the $1$-Wasserstein distance. We also extend our analysis to the more general setting where the data generating process is Markovian. In the Markovian setting, we propose variance-reduced variants of NTD and CTD, and show that both can achieve a $\tilde{O}(\varepsilon^{-2} \mu_{\pi,\min}^{-1}(1-\gamma)^{-3}+t_{mix}\mu_{\pi,\min}^{-1}(1-\gamma)^{-1})$ sample complexity bounds in the case of the $1$-Wasserstein distance, which matches the state-of-the-art statistical results for classic policy evaluation. To achieve the sharp statistical rates, we establish a novel Freedman's inequality in Hilbert spaces. This new Freedman's inequality would be of independent interest for statistical analysis of various infinite-dimensional online learning problems.
Authors: Joachim Baumann, Celestine Mendler-D\"unner
Abstract: We investigate algorithmic collective action in transformer-based recommender systems. Our use case is a music streaming platform where a collective of fans aims to promote the visibility of an underrepresented artist by strategically placing one of their songs in the existing playlists they control. We introduce two easily implementable strategies to select the position at which to insert the song with the goal to boost recommendations at test time. The strategies exploit statistical properties of the learner by targeting discontinuities in the recommendations, and leveraging the long-tail nature of song distributions. We evaluate the efficacy of our strategies using a publicly available recommender system model released by a major music streaming platform. Our findings reveal that through strategic placement even small collectives (controlling less than 0.01\% of the training data) can achieve up to $40\times$ more test time recommendations than an average song with the same number of training set occurrences. Focusing on the externalities of the strategy, we find that the recommendations of other songs are largely preserved, and the newly gained recommendations are distributed across various artists. Together, our findings demonstrate how carefully designed collective action strategies can be effective while not necessarily being adversarial.
Authors: Qingyang Wu, Ying Xu, Tingsong Xiao, Yunze Xiao, Yitong Li, Tianyang Wang, Yichi Zhang, Shanghai Zhong, Yuwei Zhang, Wei Lu, Yifan Yang
Abstract: Large Language Models (LLMs) have emerged as potent tools for advancing the United Nations' Sustainable Development Goals (SDGs). However, the attitudinal disparities between LLMs and humans towards these goals can pose significant challenges. This study conducts a comprehensive review and analysis of the existing literature on the attitudes of LLMs towards the 17 SDGs, emphasizing the comparison between their attitudes and support for each goal and those of humans. We examine the potential disparities, primarily focusing on aspects such as understanding and emotions, cultural and regional differences, task objective variations, and factors considered in the decision-making process. These disparities arise from the underrepresentation and imbalance in LLM training data, historical biases, quality issues, lack of contextual understanding, and skewed ethical values reflected. The study also investigates the risks and harms that may arise from neglecting the attitudes of LLMs towards the SDGs, including the exacerbation of social inequalities, racial discrimination, environmental destruction, and resource wastage. To address these challenges, we propose strategies and recommendations to guide and regulate the application of LLMs, ensuring their alignment with the principles and goals of the SDGs, and therefore creating a more just, inclusive, and sustainable future.
Authors: Duy P. Nguyen, Kai-Chieh Hsu, Wenhao Yu, Jie Tan, Jaime F. Fisac
Abstract: Despite the impressive recent advances in learning-based robot control, ensuring robustness to out-of-distribution conditions remains an open challenge. Safety filters can, in principle, keep arbitrary control policies from incurring catastrophic failures by overriding unsafe actions, but existing solutions for complex (e.g., legged) robot dynamics do not span the full motion envelope and instead rely on local, reduced-order models. These filters tend to overly restrict agility and can still fail when perturbed away from nominal conditions. This paper presents the gameplay filter, a new class of predictive safety filter that continually plays out hypothetical matches between its simulation-trained safety strategy and a virtual adversary co-trained to invoke worst-case events and sim-to-real error, and precludes actions that would cause failures down the line. We demonstrate the scalability and robustness of the approach with a first-of-its-kind full-order safety filter for (36-D) quadrupedal dynamics. Physical experiments on two different quadruped platforms demonstrate the superior zero-shot effectiveness of the gameplay filter under large perturbations such as tugging and unmodeled terrain. Experiment videos and open-source software are available online: https://saferobotics.org/research/gameplay-filter
Authors: Peng Liu, Nian Wang, Cong Xu, Ming Zhao, Bin Wang, Yi Ren
Abstract: Recommender Systems (RSs) provide personalized recommendation service based on user interest, which are widely used in various platforms. However, there are lots of users with sparse interest due to lacking consumption behaviors, which leads to poor recommendation results for them. This problem is widespread in large-scale RSs and is particularly difficult to address. To solve this problem, we propose a novel solution named User Interest Enhancement (UIE) which enhances user interest including user profile and user history behavior sequences using the enhancement vectors and personalized enhancement vector generated based on stream clustering and memory networks from different perspectives. UIE not only remarkably improves model performance on the users with sparse interest but also significantly enhance model performance on other users. UIE is an end-to-end solution which is easy to be implemented based on ranking model. Moreover, we expand our solution and apply similar methods to long-tail items, which also achieves excellent improvement. Furthermore, we conduct extensive offline and online experiments in a large-scale industrial RS. The results demonstrate that our model outperforms other models remarkably, especially for the users with sparse interest. Until now, UIE has been fully deployed in multiple large-scale RSs and achieved remarkable improvements.
Authors: Sang-Hyun Lee, Daehyeok Kwon, Seung-Woo Seo
Abstract: Recent reinforcement learning (RL) algorithms have demonstrated impressive results in simulated driving environments. However, autonomous vehicles trained in simulation often struggle to work well in the real world due to the fidelity gap between simulated and real-world environments. While directly training real-world autonomous vehicles with RL algorithms is a promising approach to bypass the fidelity gap problem, it presents several challenges. One critical yet often overlooked challenge is the need to reset a driving environment between every episode. This reset process demands significant human intervention, leading to poor training efficiency in the real world. In this paper, we introduce a novel autonomous algorithm that enables off-the-shelf RL algorithms to train autonomous vehicles with minimal human intervention. Our algorithm reduces unnecessary human intervention by aborting episodes to prevent unsafe states and identifying informative initial states for subsequent episodes. The key idea behind identifying informative initial states is to estimate the expected amount of information that can be obtained from under-explored but reachable states. Our algorithm also revisits rule-based autonomous driving algorithms and highlights their benefits in safely returning an autonomous vehicle to initial states. To evaluate how much human intervention is required during training, we implement challenging urban driving tasks that require an autonomous vehicle to reset to initial states on its own. The experimental results show that our autonomous algorithm is task-agnostic and achieves competitive driving performance with much less human intervention than baselines.
Authors: Steven Landgraf, Markus Hillemann, Theodor Kapler, Markus Ulrich
Abstract: Deep neural networks excel in perception tasks such as semantic segmentation and monocular depth estimation, making them indispensable in safety-critical applications like autonomous driving and industrial inspection. However, they often suffer from overconfidence and poor explainability, especially for out-of-domain data. While uncertainty quantification has emerged as a promising solution to these challenges, multi-task settings have yet to be explored. In an effort to shed light on this, we evaluate Monte Carlo Dropout, Deep Sub-Ensembles, and Deep Ensembles for joint semantic segmentation and monocular depth estimation. Thereby, we reveal that Deep Ensembles stand out as the preferred choice, particularly in out-of-domain scenarios, and show the potential benefit of multi-task learning with regard to the uncertainty quality in comparison to solving both tasks separately. Additionally, we highlight the impact of employing different uncertainty thresholds to classify pixels as certain or uncertain, with the median uncertainty emerging as a robust default.
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: Divyansh Srivastava, Ge Yan, Tsui-Wei Weng
Abstract: Concept Bottleneck Models (CBMs) provide interpretable prediction by introducing an intermediate Concept Bottleneck Layer (CBL), which encodes human-understandable concepts to explain models' decision. Recent works proposed to utilize Large Language Models and pre-trained Vision-Language Models to automate the training of CBMs, making it more scalable and automated. However, existing approaches still fall short in two aspects: First, the concepts predicted by CBL often mismatch the input image, raising doubts about the faithfulness of interpretation. Second, it has been shown that concept values encode unintended information: even a set of random concepts could achieve comparable test accuracy to state-of-the-art CBMs. To address these critical limitations, in this work, we propose a novel framework called Vision-Language-Guided Concept Bottleneck Model (VLG-CBM) to enable faithful interpretability with the benefits of boosted performance. Our method leverages off-the-shelf open-domain grounded object detectors to provide visually grounded concept annotation, which largely enhances the faithfulness of concept prediction while further improving the model performance. In addition, we propose a new metric called Number of Effective Concepts (NEC) to control the information leakage and provide better interpretability. Extensive evaluations across five standard benchmarks show that our method, VLG-CBM, outperforms existing methods by at least 4.27% and up to 51.09% on Accuracy at NEC=5 (denoted as ANEC-5), and by at least 0.45% and up to 29.78% on average accuracy (denoted as ANEC-avg), while preserving both faithfulness and interpretability of the learned concepts as demonstrated in extensive experiments.
Authors: Baiyu Peng, Aude Billard
Abstract: Planning for diverse real-world robotic tasks necessitates to know and write all constraints. However, instances exist where these constraints are either unknown or challenging to specify accurately. A possible solution is to infer the unknown constraints from expert demonstration. This paper presents a novel two-step Positive-Unlabeled Constraint Learning (PUCL) algorithm to infer a continuous constraint function from demonstrations, without requiring prior knowledge of the true constraint parameterization or environmental model as existing works. We treat all data in demonstrations as positive (feasible) data, and learn a control policy to generate potentially infeasible trajectories, which serve as unlabeled data. The proposed two-step learning framework first identifies reliable infeasible data using a distance metric, and secondly learns a binary feasibility classifier (i.e., constraint function) from the feasible demonstrations and reliable infeasible data. The proposed method is flexible to learn complex-shaped constraint boundary and will not mistakenly classify demonstrations as infeasible as previous methods. The effectiveness of the proposed method is verified in four constrained environments, using a networked policy or a dynamical system policy. It successfully infers the continuous nonlinear constraints and outperforms other baseline methods in terms of constraint accuracy and policy safety. This work has been published in IEEE Robotics and Automation Letters (RA-L). Please refer to the final version at https://doi.org/10.1109/LRA.2024.3522756
Authors: Xueyan Li, Xinyan Chen, Yazhe Niu, Shuai Hu, Yu Liu
Abstract: In the field of psychology, traditional assessment methods, such as standardized scales, are frequently critiqued for their static nature, lack of personalization, and reduced participant engagement, while comprehensive counseling evaluations are often inaccessible. The complexity of quantifying psychological traits further limits these methods. Despite advances with large language models (LLMs), many still depend on single-round Question-and-Answer interactions. To bridge this gap, we introduce PsyDI, a personalized and progressively in-depth chatbot designed for psychological measurements, exemplified by its application in the Myers-Briggs Type Indicator (MBTI) framework. PsyDI leverages user-related multi-modal information and engages in customized, multi-turn interactions to provide personalized, easily accessible measurements, while ensuring precise MBTI type determination. To address the challenge of unquantifiable psychological traits, we introduce a novel training paradigm that involves learning the ranking of proxy variables associated with these traits, culminating in a robust score model for MBTI measurements. The score model enables PsyDI to conduct comprehensive and precise measurements through multi-turn interactions within a unified estimation context. Through various experiments, we validate the efficacy of both the score model and the PsyDI pipeline, demonstrating its potential to serve as a general framework for psychological measurements. Furthermore, the online deployment of PsyDI has garnered substantial user engagement, with over 3,000 visits, resulting in the collection of numerous multi-turn dialogues annotated with MBTI types, which facilitates further research. The source code for the training and web service components is publicly available as a part of OpenDILab at: https://github.com/opendilab/PsyDI
Authors: Minkyu Jeon, Rishwanth Raghu, Miro Astore, Geoffrey Woollard, Ryan Feathers, Alkin Kaz, Sonya M. Hanson, Pilar Cossio, Ellen D. Zhong
Abstract: Cryo-electron microscopy (cryo-EM) is a powerful technique for determining high-resolution 3D biomolecular structures from imaging data. Its unique ability to capture structural variability has spurred the development of heterogeneous reconstruction algorithms that can infer distributions of 3D structures from noisy, unlabeled imaging data. Despite the growing number of advanced methods, progress in the field is hindered by the lack of standardized benchmarks with ground truth information and reliable validation metrics. Here, we introduce CryoBench, a suite of datasets, metrics, and benchmarks for heterogeneous reconstruction in cryo-EM. CryoBench includes five datasets representing different sources of heterogeneity and degrees of difficulty. These include conformational heterogeneity generated from designed motions of antibody complexes or sampled from a molecular dynamics simulation, as well as compositional heterogeneity from mixtures of ribosome assembly states or 100 common complexes present in cells. We then analyze state-of-the-art heterogeneous reconstruction tools, including neural and non-neural methods, assess their sensitivity to noise, and propose new metrics for quantitative evaluation. We hope that CryoBench will be a foundational resource for accelerating algorithmic development and evaluation in the cryo-EM and machine learning communities. Project page: https://cryobench.cs.princeton.edu.
Authors: Diego Alvarez-Estevez
Abstract: Quantum-enhanced machine learning is a rapidly evolving field that aims to leverage the unique properties of quantum mechanics to enhance classical machine learning. However, the practical applicability of these methods remains an open question, particularly beyond the context of specifically-crafted toy problems, and given the current limitations of quantum hardware. This study focuses on quantum kernel methods in the context of classification tasks. In particular, it examines the performance of Quantum Kernel Estimation (QKE) and Quantum Kernel Training (QKT) in connection with two quantum feature mappings, namely ZZFeatureMap and CovariantFeatureMap. Remarkably, these feature maps have been proposed in the literature under the conjecture of possible near-term quantum advantage and have shown promising performance in ad-hoc datasets. In this study, we aim to evaluate their versatility and generalization capabilities in a more general benchmark, encompassing both artificial and established reference datasets. Classical machine learning methods, specifically Support Vector Machines (SVMs) and logistic regression, are also incorporated as baseline comparisons. Experimental results indicate that quantum methods exhibit varying performance across different datasets. Despite outperforming classical methods in ad-hoc datasets, mixed results are obtained for the general case among standard classical benchmarks. Our experiments call into question a general added value of applying QKT optimization, for which the additional computational cost does not necessarily translate into improved classification performance. Instead, it is suggested that a careful choice of the quantum feature map in connection with proper hyperparameterization may prove more effective.
Authors: Muneki Yasuda, Ryosuke Maeno, Chako Takahashi
Abstract: In feed-forward neural networks, dataset-free weight-initialization methods such as LeCun, Xavier (or Glorot), and He initializations have been developed. These methods randomly determine the initial values of weight parameters based on specific distributions (e.g., Gaussian or uniform distributions) without using training datasets. To the best of the authors' knowledge, such a dataset-free weight-initialization method is yet to be developed for restricted Boltzmann machines (RBMs), which are probabilistic neural networks consisting of two layers. In this study, we derive a dataset-free weight-initialization method for Bernoulli--Bernoulli RBMs based on statistical mechanical analysis. In the proposed weight-initialization method, the weight parameters are drawn from a Gaussian distribution with zero mean. The standard deviation of the Gaussian distribution is optimized based on our hypothesis that a standard deviation providing a larger layer correlation (LC) between the two layers improves the learning efficiency. The expression of the LC is derived based on a statistical mechanical analysis. The optimal value of the standard deviation corresponds to the maximum point of the LC. The proposed weight-initialization method is identical to Xavier initialization in a specific case (i.e., when the sizes of the two layers are the same, the random variables of the layers are $\{-1,1\}$-binary, and all bias parameters are zero). The validity of the proposed weight-initialization method is demonstrated in numerical experiments using a toy and real-world datasets.
Authors: Sung Wook Moon, Soohaeng Yoo Willow, Tae Hyeon Park, Seung Kyu Min, Chang Woo Myung
Abstract: Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed quantum-classical (MQC) methods, such as trajectory surface hopping (TSH), and their capacity to model correlated electron-nuclear dynamics efficiently, difficulties persist in managing nonadiabatic dynamics. Specifically, singularities at CIs and double-valued coupling elements result in discontinuities that disrupt the smoothness of predictive functions. Partial solutions have been provided by learning diabatic Hamiltonians with phaseless loss functions to these challenges. However, a definitive method for addressing the discontinuities caused by CIs and double-valued coupling elements has yet to be developed. Here, we introduce the phaseless coupling term, $\Delta^2$, derived from the square of the off-diagonal elements of the diabatic Hamiltonian in the state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham (SI-SA-REKS, briefly SSR)(2,2) formalism. This approach improves the stability and accuracy of the MLP model by addressing the issues arising from CI singularities and double-valued coupling functions. We apply this method to the penta-2,4-dieniminium cation (PSB3), demonstrating its effectiveness in improving MLP training for ML-based nonadiabatic dynamics. Our results show that the $\Delta^2$ based ML-ESMD method can reproduce ab initio ESMD simulations, underscoring its potential and efficiency for broader applications, particularly in large-scale and long-timescale ESMD simulations.
Authors: Vivek Myers, Evan Ellis, Sergey Levine, Benjamin Eysenbach, Anca Dragan
Abstract: Assistive agents should make humans' lives easier. Classically, such assistance is studied through the lens of inverse reinforcement learning, where an assistive agent (e.g., a chatbot, a robot) infers a human's intention and then selects actions to help the human reach that goal. This approach requires inferring intentions, which can be difficult in high-dimensional settings. We build upon prior work that studies assistance through the lens of empowerment: an assistive agent aims to maximize the influence of the human's actions such that they exert a greater control over the environmental outcomes and can solve tasks in fewer steps. We lift the major limitation of prior work in this area--scalability to high-dimensional settings--with contrastive successor representations. We formally prove that these representations estimate a similar notion of empowerment to that studied by prior work and provide a ready-made mechanism for optimizing it. Empirically, our proposed method outperforms prior methods on synthetic benchmarks, and scales to Overcooked, a cooperative game setting. Theoretically, our work connects ideas from information theory, neuroscience, and reinforcement learning, and charts a path for representations to play a critical role in solving assistive problems.
Authors: Seok-Jin Kim, Min-hwan Oh
Abstract: We study the performance guarantees of exploration-free greedy algorithms for the linear contextual bandit problem. We introduce a novel condition, named the \textit{Local Anti-Concentration} (LAC) condition, which enables a greedy bandit algorithm to achieve provable efficiency. We show that the LAC condition is satisfied by a broad class of distributions, including Gaussian, exponential, uniform, Cauchy, and Student's~$t$ distributions, along with other exponential family distributions and their truncated variants. This significantly expands the class of distributions under which greedy algorithms can perform efficiently. Under our proposed LAC condition, we prove that the cumulative expected regret of the greedy algorithm for the linear contextual bandit is bounded by $O(\operatorname{poly} \log T)$. Our results establish the widest range of distributions known to date that allow a sublinear regret bound for greedy algorithms, further achieving a sharp poly-logarithmic regret.
Authors: Boqi Chen, Jos\'e Antonio Hern\'andez L\'opez, Gunter Mussbacher, D\'aniel Varr\'o
Abstract: Motivation: Automated bug detection in dynamically typed languages such as Python is essential for maintaining code quality. The lack of mandatory type annotations in such languages can lead to errors that are challenging to identify early with traditional static analysis tools. Recent progress in deep neural networks has led to increased use of neural bug detectors. In statically typed languages, a type checker is integrated into the compiler and thus taken into consideration when the neural bug detector is designed for these languages. Problem: However, prior studies overlook this aspect during the training and testing of neural bug detectors for dynamically typed languages. When an optional type checker is used, assessing existing neural bug detectors on bugs easily detectable by type checkers may impact their performance estimation. Moreover, including these bugs in the training set of neural bug detectors can shift their detection focus toward the wrong type of bugs. Contribution: We explore the impact of type checking on various neural bug detectors for variable misuse bugs, a common type targeted by neural bug detectors. Existing synthetic and real-world datasets are type-checked to evaluate the prevalence of type-related bugs. Then, we investigate how type-related bugs influence the training and testing of the neural bug detectors. Findings: Our findings indicate that existing bug detection datasets contain a significant proportion of type-related bugs. Building on this insight, we discover integrating the neural bug detector with a type checker can be beneficial, especially when the code is annotated with types. Further investigation reveals neural bug detectors perform better on type-related bugs than other bugs. Moreover, removing type-related bugs from the training data helps improve neural bug detectors' ability to identify bugs beyond the scope of type checkers.
Authors: Wan He, Tina Eliassi-Rad, Samuel V. Scarpino
Abstract: Classifying genome sequences based on metadata has been an active area of research in comparative genomics for decades with many important applications across the life sciences. Established methods for classifying genomes can be broadly grouped into sequence alignment-based and alignment-free models. Conventional alignment-based models rely on genome similarity measures calculated based on local sequence alignments or consistent ordering among sequences. However, such methods are computationally expensive when dealing with large ensembles of even moderately sized genomes. In contrast, alignment-free (AF) approaches measure genome similarity based on summary statistics in an unsupervised setting and are efficient enough to analyze large datasets. However, both alignment-based and AF methods typically assume fixed scoring rubrics that lack the flexibility to assign varying importance to different parts of the sequences based on prior knowledge. In this study, we integrate AI and network science approaches to develop a comparative genomic analysis framework that addresses these limitations. Our approach, termed the Genome Misclassification Network Analysis (GMNA), simultaneously leverages misclassified instances, a learned scoring rubric, and label information to classify genomes based on associated metadata and better understand potential drivers of misclassification. We evaluate the utility of the GMNA using Naive Bayes and convolutional neural network models, supplemented by additional experiments with transformer-based models, to construct SARS-CoV-2 sampling location classifiers using over 500,000 viral genome sequences and study the resulting network of misclassifications. We demonstrate the global health potential of the GMNA by leveraging the SARS-CoV-2 genome misclassification networks to investigate the role human mobility played in structuring geographic clustering of SARS-CoV-2.
Authors: Zong Ke, Jingyu Xu, Zizhou Zhang, Yu Cheng, Wenjun Wu
Abstract: This paper provides a unique approach with AI algorithms to predict emerging stock markets volatility. Traditionally, stock volatility is derived from historical volatility,Monte Carlo simulation and implied volatility as well. In this paper, the writer designs a consolidated model with back-propagation neural network and genetic algorithm to predict future volatility of emerging stock markets and found that the results are quite accurate with low errors.
Authors: Ge Gao, Amelia Leon, Andrea Jetten, Jasmine Turner, Husni Almoubayyed, Stephen Fancsali, Emma Brunskill
Abstract: Educational stakeholders are often particularly interested in sparse, delayed student outcomes, like end-of-year statewide exams. The rare occurrence of such assessments makes it harder to identify students likely to fail such assessments, as well as making it slow for researchers and educators to be able to assess the effectiveness of particular educational tools. Prior work has primarily focused on using logs from students full usage (e.g. year-long) of an educational product to predict outcomes, or considered predictive accuracy using a few minutes to predict outcomes after a short (e.g. 1 hour) session. In contrast, we investigate machine learning predictors using students' logs during their first few hours of usage can provide useful predictive insight into those students' end-of-school year external assessment. We do this on three diverse datasets: from students in Uganda using a literacy game product, and from students in the US using two mathematics intelligent tutoring systems. We consider various measures of the accuracy of the resulting predictors, including its ability to identify students at different parts along the assessment performance distribution. Our findings suggest that short-term log usage data, from 2-5 hours, can be used to provide valuable signal about students' long-term external performance.
Authors: Alfredo Lopez, Florian Sobieczky
Abstract: We introduce a local surrogate approach for explainable time-series forecasting. An initially non-interpretable predictive model to improve the forecast of a classical time-series 'base model' is used. 'Explainability' of the correction is provided by fitting the base model again to the data from which the error prediction is removed (subtracted), yielding a difference in the model parameters which can be interpreted. We provide illustrative examples to demonstrate the potential of the method to discover and explain underlying patterns in the data.
Authors: Jeffrey Kelling, Vicente Bolea, Michael Bussmann, Ankush Checkervarty, Alexander Debus, Jan Ebert, Greg Eisenhauer, Vineeth Gutta, Stefan Kesselheim, Scott Klasky, Richard Pausch, Norbert Podhorszki, Franz Poschel, David Rogers, Jeyhun Rustamov, Steve Schmerler, Ulrich Schramm, Klaus Steiniger, Rene Widera, Anna Willmann, Sunita Chandrasekaran
Abstract: Increasing HPC cluster sizes and large-scale simulations that produce petabytes of data per run, create massive IO and storage challenges for analysis. Deep learning-based techniques, in particular, make use of these amounts of domain data to extract patterns that help build scientific understanding. Here, we demonstrate a streaming workflow in which simulation data is streamed directly to a machine-learning (ML) framework, circumventing the file system bottleneck. Data is transformed in transit, asynchronously to the simulation and the training of the model. With the presented workflow, data operations can be performed in common and easy-to-use programming languages, freeing the application user from adapting the application output routines. As a proof-of-concept we consider a GPU accelerated particle-in-cell (PIConGPU) simulation of the Kelvin- Helmholtz instability (KHI). We employ experience replay to avoid catastrophic forgetting in learning from this non-steady process in a continual manner. We detail challenges addressed while porting and scaling to Frontier exascale system.
Authors: Zenon Lamprou, Frank Polick, Yashar Moshfeghi
Abstract: This research examines the congruence between neural activity and advanced transformer models, emphasizing the semantic significance of punctuation in text understanding. Utilizing an innovative approach originally proposed by Toneva and Wehbe, we evaluate four advanced transformer models RoBERTa, DistiliBERT, ALBERT, and ELECTRA against neural activity data. Our findings indicate that RoBERTa exhibits the closest alignment with neural activity, surpassing BERT in accuracy. Furthermore, we investigate the impact of punctuation removal on model performance and neural alignment, revealing that BERT's accuracy enhances in the absence of punctuation. This study contributes to the comprehension of how neural networks represent language and the influence of punctuation on semantic processing within the human brain.
Authors: Xu Li, Yi Zheng, Haotian Chen, Xiaolei Chen, Yuxuan Liang, Chenghang Lai, Bin Li, Xiangyang Xue
Abstract: Large Vision-Language Models (LVLMs) have achieved significant success in multimodal tasks by combining pre-trained vision encoders and large language models. However, current LVLMs mainly rely on features from the final layers of the vision encoder, neglecting complementary information in shallower layers. While recent methods have explored multi-layer features, they are often task-agnostic. We investigate the contributions of visual features from different encoder layers across 18 benchmarks and 6 task categories. Our results show that multi-layer features provide complementary strengths with varying task dependencies, and uniform fusion performs suboptimally. Based on these findings, we propose an instruction-guided vision aggregator that dynamically integrates multi-layer features based on textual instructions, without increasing the number of visual tokens. Extensive evaluations show superior performance, and analysis reveals the dominance of mid-to-high-level features in semantic tasks and the critical role of low-level features in fine-grained perception. This work provides valuable insights into the adaptive use of hierarchical visual features in LVLMs, advancing more flexible multimodal systems.