Authors: K. Venkateswara Rao, Dr. Kunjam Nageswara Rao, Dr. G. Sita Ratnam
Abstract: Computational methods are useful in accelerating the pace of drug discovery. Drug discovery carries several steps such as target identification and validation, lead discovery, and lead optimisation etc., In the phase of lead optimisation, the absorption, distribution, metabolism, excretion, and toxicity properties of lead compounds are assessed. To address the issue of predicting toxicity and solubility in the lead compounds, represented in Simplified Molecular Input Line Entry System (SMILES) notation. Among the different approaches that work on SMILES data, the proposed model was built using a sequence-based approach. The proposed Bi-Directional Long Short Term Memory (BiLSTM) is a variant of Recurrent Neural Network (RNN) that processes input molecular sequences for the comprehensive examination of the structural features of molecules from both forward and backward directions. The proposed work aims to understand the sequential patterns encoded in the SMILES strings, which are then utilised for predicting the toxicity of the molecules. The proposed model on the ClinTox dataset surpasses previous approaches such as Trimnet and Pre-training Graph neural networks(GNN) by achieving a ROC accuracy of 0.96. BiLSTM outperforms the previous model on FreeSolv dataset with a low RMSE value of 1.22 in solubility prediction.
Authors: Alon Halfon, Shai Gretz, Ofir Arviv, Artem Spector, Orith Toledo-Ronen, Yoav Katz, Liat Ein-Dor, Michal Shmueli-Scheuer, Noam Slonim
Abstract: Fine-tuning Large Language Models (LLMs) is an effective method to enhance their performance on downstream tasks. However, choosing the appropriate setting of tuning hyperparameters (HPs) is a labor-intensive and computationally expensive process. Here, we provide recommended HP configurations for practical use-cases that represent a better starting point for practitioners, when considering two SOTA LLMs and two commonly used tuning methods. We describe Coverage-based Search (CBS), a process for ranking HP configurations based on an offline extensive grid search, such that the top ranked configurations collectively provide a practical robust recommendation for a wide range of datasets and domains. We focus our experiments on Llama-3-8B and Mistral-7B, as well as full fine-tuning and LoRa, conducting a total of > 10,000 tuning experiments. Our results suggest that, in general, Llama-3-8B and LoRA should be preferred, when possible. Moreover, we show that for both models and tuning methods, exploring only a few HP configurations, as recommended by our analysis, can provide excellent results in practice, making this work a valuable resource for practitioners.
Authors: Yuchen Shen, Barnab\'as P\'oczos
Abstract: With the increasing attention to molecular machine learning, various innovations have been made in designing better models or proposing more comprehensive benchmarks. However, less is studied on the data preprocessing schedule for molecular graphs, where a different view of the molecular graph could potentially boost the model's performance. Inspired by the Byte-Pair Encoding (BPE) algorithm, a subword tokenization method popularly adopted in Natural Language Processing, we propose GraphBPE, which tokenizes a molecular graph into different substructures and acts as a preprocessing schedule independent of the model architectures. Our experiments on 3 graph-level classification and 3 graph-level regression datasets show that data preprocessing could boost the performance of models for molecular graphs, and GraphBPE is effective for small classification datasets and it performs on par with other tokenization methods across different model architectures.
Authors: Johnny Jingze Li, Vivek Kurien George, Gabriel A. Silva
Abstract: We introduce a novel yet straightforward neural network initialization scheme that modifies conventional methods like Xavier and Kaiming initialization. Inspired by the concept of emergence and leveraging the emergence measures proposed by Li (2023), our method adjusts the layer-wise weight scaling factors to achieve higher emergence values. This enhancement is easy to implement, requiring no additional optimization steps for initialization compared to GradInit. We evaluate our approach across various architectures, including MLP and convolutional architectures for image recognition, and transformers for machine translation. We demonstrate substantial improvements in both model accuracy and training speed, with and without batch normalization. The simplicity, theoretical innovation, and demonstrable empirical advantages of our method make it a potent enhancement to neural network initialization practices. These results suggest a promising direction for leveraging emergence to improve neural network training methodologies. Code is available at: https://github.com/johnnyjingzeli/EmergenceInit.
Authors: Bobby Chen, Siyu Chen, Jason Dowlatabadi, Yu Xuan Hong, Vinayak Iyer, Uday Mantripragada, Rishabh Narang, Apoorv Pandey, Zijun Qin, Abrar Sheikh, Hongtao Sun, Jiaqi Sun, Matthew Walker, Kaichen Wei, Chen Xu, Jingnan Yang, Allen T. Zhang, Guoqing Zhang
Abstract: Budget allocation of marketplace levers, such as incentives for drivers and promotions for riders, has long been a technical and business challenge at Uber; understanding lever budget changes' impact and estimating cost efficiency to achieve predefined budgets is crucial, with the goal of optimal allocations that maximize business value; we introduce an end-to-end machine learning and optimization procedure to automate budget decision-making for cities, relying on feature store, model training and serving, optimizers, and backtesting; proposing state-of-the-art deep learning (DL) estimator based on S-Learner and a novel tensor B-Spline regression model, we solve high-dimensional optimization with ADMM and primal-dual interior point convex optimization, substantially improving Uber's resource allocation efficiency.
Authors: Tianyu Xiong, Skylar W. Wurster, Hanqi Guo, Tom Peterka, Han-Wei Shen
Abstract: Feature grid Scene Representation Networks (SRNs) have been applied to scientific data as compact functional surrogates for analysis and visualization. As SRNs are black-box lossy data representations, assessing the prediction quality is critical for scientific visualization applications to ensure that scientists can trust the information being visualized. Currently, existing architectures do not support inference time reconstruction quality assessment, as coordinate-level errors cannot be evaluated in the absence of ground truth data. We propose a parameter-efficient multi-decoder SRN (MDSRN) ensemble architecture consisting of a shared feature grid with multiple lightweight multi-layer perceptron decoders. MDSRN can generate a set of plausible predictions for a given input coordinate to compute the mean as the prediction of the multi-decoder ensemble and the variance as a confidence score. The coordinate-level variance can be rendered along with the data to inform the reconstruction quality, or be integrated into uncertainty-aware volume visualization algorithms. To prevent the misalignment between the quantified variance and the prediction quality, we propose a novel variance regularization loss for ensemble learning that promotes the Regularized multi-decoder SRN (RMDSRN) to obtain a more reliable variance that correlates closely to the true model error. We comprehensively evaluate the quality of variance quantification and data reconstruction of Monte Carlo Dropout, Mean Field Variational Inference, Deep Ensemble, and Predicting Variance compared to the proposed MDSRN and RMDSRN across diverse scalar field datasets. We demonstrate that RMDSRN attains the most accurate data reconstruction and competitive variance-error correlation among uncertain SRNs under the same neural network parameter budgets.
Authors: Ragip Gurlek, Francis de Vericourt, Donald K. K. Lee
Abstract: Applications of machine learning (ML) techniques to operational settings often face two challenges: i) ML methods mostly provide point predictions whereas many operational problems require distributional information; and ii) They typically do not incorporate the extensive body of knowledge in the operations literature, particularly the theoretical and empirical findings that characterize specific distributions. We introduce a novel and rigorous methodology, the Boosted Generalized Normal Distribution ($b$GND), to address these challenges. The Generalized Normal Distribution (GND) encompasses a wide range of parametric distributions commonly encountered in operations, and $b$GND leverages gradient boosting with tree learners to flexibly estimate the parameters of the GND as functions of covariates. We establish $b$GND's statistical consistency, thereby extending this key property to special cases studied in the ML literature that lacked such guarantees. Using data from a large academic emergency department in the United States, we show that the distributional forecasting of patient wait and service times can be meaningfully improved by leveraging findings from the healthcare operations literature. Specifically, $b$GND performs 6% and 9% better than the distribution-agnostic ML benchmark used to forecast wait and service times respectively. Further analysis suggests that these improvements translate into a 9% increase in patient satisfaction and a 4% reduction in mortality for myocardial infarction patients. Our work underscores the importance of integrating ML with operations knowledge to enhance distributional forecasts.
Authors: Chutian Jiang, Hansong Zhou, Xiaonan Zhang, Shayok Chakraborty
Abstract: Federated learning (FL) enables clients to collaboratively train machine learning models under the coordination of a server in a privacy-preserving manner. One of the main challenges in FL is that the server may not receive local updates from each client in each round due to client resource limitations and intermittent network connectivity. The existence of unavailable clients severely deteriorates the overall FL performance. In this paper, we propose , a novel client update Approximation and Rectification algorithm for FL to address the client unavailability issue. FedAR can get all clients involved in the global model update to achieve a high-quality global model on the server, which also furnishes accurate predictions for each client. To this end, the server uses the latest update from each client as a surrogate for its current update. It then assigns a different weight to each client's surrogate update to derive the global model, in order to guarantee contributions from both available and unavailable clients. Our theoretical analysis proves that FedAR achieves optimal convergence rates on non-IID datasets for both convex and non-convex smooth loss functions. Extensive empirical studies show that FedAR comprehensively outperforms state-of-the-art FL baselines including FedAvg, MIFA, FedVARP and Scaffold in terms of the training loss, test accuracy, and bias mitigation. Moreover, FedAR also depicts impressive performance in the presence of a large number of clients with severe client unavailability.
Authors: Saige Rutherford, Thomas Wolfers, Charlotte Fraza, Nathaniel G. Harrnet, Christian F. Beckmann, Henricus G. Ruhe, Andre F. Marquand
Abstract: Reference classes in healthcare establish healthy norms, such as pediatric growth charts of height and weight, and are used to chart deviations from these norms which represent potential clinical risk. How the demographics of the reference class influence clinical interpretation of deviations is unknown. Using normative modeling, a method for building reference classes, we evaluate the fairness (racial bias) in reference models of structural brain images that are widely used in psychiatry and neurology. We test whether including race in the model creates fairer models. We predict self-reported race using the deviation scores from three different reference class normative models, to better understand bias in an integrated, multivariate sense. Across all of these tasks, we uncover racial disparities that are not easily addressed with existing data or commonly used modeling techniques. Our work suggests that deviations from the norm could be due to demographic mismatch with the reference class, and assigning clinical meaning to these deviations should be done with caution. Our approach also suggests that acquiring more representative samples is an urgent research priority.
Authors: Xavier Gonzalez, Andrew Warrington, Jimmy T. H. Smith, Scott W. Linderman
Abstract: Conventional nonlinear RNNs are not naturally parallelizable across the sequence length, whereas transformers and linear RNNs are. Lim et al. [2024] therefore tackle parallelized evaluation of nonlinear RNNs by posing it as a fixed point problem, solved with Newton's method. By deriving and applying a parallelized form of Newton's method, they achieve huge speedups over sequential evaluation. However, their approach inherits cubic computational complexity and numerical instability. We tackle these weaknesses. To reduce the computational complexity, we apply quasi-Newton approximations and show they converge comparably to full-Newton, use less memory, and are faster. To stabilize Newton's method, we leverage a connection between Newton's method damped with trust regions and Kalman smoothing. This connection allows us to stabilize Newtons method, per the trust region, while using efficient parallelized Kalman algorithms to retain performance. We compare these methods empirically, and highlight the use cases where each algorithm excels.
Authors: Sayyed Farid Ahamed, Soumya Banerjee, Sandip Roy, Devin Quinn, Marc Vucovich, Kevin Choi, Abdul Rahman, Alison Hu, Edward Bowen, Sachin Shetty
Abstract: Over the last few years, federated learning (FL) has emerged as a prominent method in machine learning, emphasizing privacy preservation by allowing multiple clients to collaboratively build a model while keeping their training data private. Despite this focus on privacy, FL models are susceptible to various attacks, including membership inference attacks (MIAs), posing a serious threat to data confidentiality. In a recent study, Rezaei \textit{et al.} revealed the existence of an accuracy-privacy trade-off in deep ensembles and proposed a few fusion strategies to overcome it. In this paper, we aim to explore the relationship between deep ensembles and FL. Specifically, we investigate whether confidence-based metrics derived from deep ensembles apply to FL and whether there is a trade-off between accuracy and privacy in FL with respect to MIA. Empirical investigations illustrate a lack of a non-monotonic correlation between the number of clients and the accuracy-privacy trade-off. By experimenting with different numbers of federated clients, datasets, and confidence-metric-based fusion strategies, we identify and analytically justify the clear existence of the accuracy-privacy trade-off.
Authors: Tudor Cristea-Platon, Bogdan Mazoure, Josh Susskind, Walter Talbott
Abstract: Reinforcement learning practitioners often avoid hierarchical policies, especially in image-based observation spaces. Typically, the single-task performance improvement over flat-policy counterparts does not justify the additional complexity associated with implementing a hierarchy. However, by introducing multiple decision-making levels, hierarchical policies can compose lower-level policies to more effectively generalize between tasks, highlighting the need for multi-task evaluations. We analyze the benefits of hierarchy through simulated multi-task robotic control experiments from pixels. Our results show that hierarchical policies trained with task conditioning can (1) increase performance on training tasks, (2) lead to improved reward and state-space generalizations in similar tasks, and (3) decrease the complexity of fine tuning required to solve novel tasks. Thus, we believe that hierarchical policies should be considered when building reinforcement learning architectures capable of generalizing between tasks.
Authors: Kanghoon Yoon, Yeonjun In, Namkyeong Lee, Kibum Kim, Chanyoung Park
Abstract: Graph neural networks (GNN) are vulnerable to adversarial attacks, which aim to degrade the performance of GNNs through imperceptible changes on the graph. However, we find that in fact the prevalent meta-gradient-based attacks, which utilizes the gradient of the loss w.r.t the adjacency matrix, are biased towards training nodes. That is, their meta-gradient is determined by a training procedure of the surrogate model, which is solely trained on the training nodes. This bias manifests as an uneven perturbation, connecting two nodes when at least one of them is a labeled node, i.e., training node, while it is unlikely to connect two unlabeled nodes. However, these biased attack approaches are sub-optimal as they do not consider flipping edges between two unlabeled nodes at all. This means that they miss the potential attacked edges between unlabeled nodes that significantly alter the representation of a node. In this paper, we investigate the meta-gradients to uncover the root cause of the uneven perturbations of existing attacks. Based on our analysis, we propose a Meta-gradient-based attack method using contrastive surrogate objective (Metacon), which alleviates the bias in meta-gradient using a new surrogate loss. We conduct extensive experiments to show that Metacon outperforms existing meta gradient-based attack methods through benchmark datasets, while showing that alleviating the bias towards training nodes is effective in attacking the graph structure.
Authors: C\'edric Allier, Magdalena C. Schneider, Michael Innerberger, Larissa Heinrich, John A. Bogovic, Stephan Saalfeld
Abstract: Natural physical, chemical, and biological dynamical systems are often complex, with heterogeneous components interacting in diverse ways. We show that graph neural networks can be designed to jointly learn the interaction rules and the structure of the heterogeneity from data alone. The learned latent structure and dynamics can be used to virtually decompose the complex system which is necessary to parameterize and infer the underlying governing equations. We tested the approach with simulation experiments of moving particles and vector fields that interact with each other. While our current aim is to better understand and validate the approach with simulated data, we anticipate it to become a generally applicable tool to uncover the governing rules underlying complex dynamics observed in nature.
Authors: Jiaxing Miao, Liang Hu, Qi Zhang, Longbing Cao
Abstract: Graph data in real-world scenarios undergo rapid and frequent changes, making it challenging for existing graph models to effectively handle the continuous influx of new data and accommodate data withdrawal requests. The approach to frequently retraining graph models is resource intensive and impractical. To address this pressing challenge, this paper introduces a new concept of graph memory learning. Its core idea is to enable a graph model to selectively remember new knowledge but forget old knowledge. Building on this approach, the paper presents a novel graph memory learning framework - Brain-inspired Graph Memory Learning (BGML), inspired by brain network dynamics and function-structure coupling strategies. BGML incorporates a multi-granular hierarchical progressive learning mechanism rooted in feature graph grain learning to mitigate potential conflict between memorization and forgetting in graph memory learning. This mechanism allows for a comprehensive and multi-level perception of local details within evolving graphs. In addition, to tackle the issue of unreliable structures in newly added incremental information, the paper introduces an information self-assessment ownership mechanism. This mechanism not only facilitates the propagation of incremental information within the model but also effectively preserves the integrity of past experiences. We design five types of graph memory learning tasks: regular, memory, unlearning, data-incremental, and class-incremental to evaluate BGML. Its excellent performance is confirmed through extensive experiments on multiple real-world node classification datasets.
Authors: Shuangliang Li, Siwei Li
Abstract: Weather forecasting refers to learning evolutionary patterns of some key upper-air and surface variables which is of great significance. Recently, deep learning-based methods have been increasingly applied in the field of weather forecasting due to their powerful feature learning capabilities. However, prediction methods based on the original space iteration struggle to effectively and efficiently utilize large number of weather variables. Therefore, we propose an 'encoding-prediction-decoding' prediction network. This network can efficiently benefit to more related input variables with key variables, that is, it can adaptively extract key variable-related low-dimensional latent feature from much more input atmospheric variables for iterative prediction. And we construct a loss function to guide the iteration of latent feature by utilizing multiple atmospheric variables in corresponding lead times. The obtained latent features through iterative prediction are then decoded to obtain the predicted values of key variables in multiple lead times. In addition, we improve the HTA algorithm in \cite{bi2023accurate} by inputting more time steps to enhance the temporal correlation between the prediction results and input variables. Both qualitative and quantitative prediction results on ERA5 dataset validate the superiority of our method over other methods. (The code will be available at https://github.com/rs-lsl/Kvp-lsi)
Authors: Penjan Antonio Eng Lim, Cheong Hee Park
Abstract: Random forests are considered a cornerstone in machine learning for their robustness and versatility. Despite these strengths, their conventional centralized training is ill-suited for the modern landscape of data that is often distributed, sensitive, and subject to privacy concerns. Federated learning (FL) provides a compelling solution to this problem, enabling models to be trained across a group of clients while maintaining the privacy of each client's data. However, adapting tree-based methods like random forests to federated settings introduces significant challenges, particularly when it comes to non-identically distributed (non-IID) data across clients, which is a common scenario in real-world applications. This paper presents a federated random forest approach that employs a novel ensemble construction method aimed at improving performance under non-IID data. Instead of growing trees independently in each client, our approach ensures each decision tree in the ensemble is iteratively and collectively grown across clients. To preserve the privacy of the client's data, we confine the information stored in the leaf nodes to the majority class label identified from the samples of the client's local data that reach each node. This limited disclosure preserves the confidentiality of the underlying data distribution of clients, thereby enhancing the privacy of the federated learning process. Furthermore, our collaborative ensemble construction strategy allows the ensemble to better reflect the data's heterogeneity across different clients, enhancing its performance on non-IID data, as our experimental results confirm.
Authors: Qihan Ren, Yang Xu, Junpeng Zhang, Yue Xin, Dongrui Liu, Quanshi Zhang
Abstract: This study proves the two-phase dynamics of a deep neural network (DNN) learning interactions. Despite the long disappointing view of the faithfulness of post-hoc explanation of a DNN, in recent years, a series of theorems have been proven to show that given an input sample, a small number of interactions between input variables can be considered as primitive inference patterns, which can faithfully represent every detailed inference logic of the DNN on this sample. Particularly, it has been observed that various DNNs all learn interactions of different complexities with two-phase dynamics, and this well explains how a DNN's generalization power changes from under-fitting to over-fitting. Therefore, in this study, we prove the dynamics of a DNN gradually encoding interactions of different complexities, which provides a theoretically grounded mechanism for the over-fitting of a DNN. Experiments show that our theory well predicts the real learning dynamics of various DNNs on different tasks.
Authors: Ryosuke Motegi, Yoichi Seki
Abstract: Determining the number of clusters is a fundamental issue in data clustering. Several algorithms have been proposed, including centroid-based algorithms using the Euclidean distance and model-based algorithms using a mixture of probability distributions. Among these, greedy algorithms for searching the number of clusters by repeatedly splitting or merging clusters have advantages in terms of computation time for problems with large sample sizes. However, studies comparing these methods in systematic evaluation experiments still need to be included. This study examines centroid- and model-based cluster search algorithms in various cases that Gaussian mixture models (GMMs) can generate. The cases are generated by combining five factors: dimensionality, sample size, the number of clusters, cluster overlap, and covariance type. The results show that some cluster-splitting criteria based on Euclidean distance make unreasonable decisions when clusters overlap. The results also show that model-based algorithms are insensitive to covariance type and cluster overlap compared to the centroid-based method if the sample size is sufficient. Our cluster search implementation codes are available at https://github.com/lipryou/searchClustK
Authors: Jiaming Zhang, Yang Ding, Yunfeng Gao
Abstract: In this study, we delve into the Structured State Space Model (S4), Change Point Detection methodologies, and the Switching Non-linear Dynamics System (SNLDS). Our central proposition is an enhanced inference technique and long-range dependency method for SNLDS. The cornerstone of our approach is the fusion of S4 and SNLDS, leveraging the strengths of both models to effectively address the intricacies of long-range dependencies in switching time series. Through rigorous testing, we demonstrate that our proposed methodology adeptly segments and reproduces long-range dependencies in both the 1-D Lorenz dataset and the 2-D bouncing ball dataset. Notably, our integrated approach outperforms the standalone SNLDS in these tasks.
Authors: Dongzhuoran Zhou, Hui Yang, Bo Xiong, Yue Ma, Evgeny Kharlamov
Abstract: Graph neural networks (GNNs) have achieved significant success in various applications. Most GNNs learn the node features with information aggregation of its neighbors and feature transformation in each layer. However, the node features become indistinguishable after many layers, leading to performance deterioration: a significant limitation known as over-smoothing. Past work adopted various techniques for addressing this issue, such as normalization and skip-connection of layer-wise output. After the study, we found that the information aggregations in existing work are all contracted aggregations, with the intrinsic property that features will inevitably converge to the same single point after many layers. To this end, we propose the aggregation over compacted manifolds method (ACM) that replaces the existing information aggregation with aggregation over compact manifolds, a special type of manifold, which avoids contracted aggregations. In this work, we theoretically analyze contracted aggregation and its properties. We also provide an extensive empirical evaluation that shows ACM can effectively alleviate over-smoothing and outperforms the state-of-the-art. The code can be found in https://github.com/DongzhuoranZhou/ACM.git.
Authors: Chang-Wei Shi, Yi-Rui Yang, Wu-Jun Li
Abstract: Distributed learning is indispensable for training large-scale deep models. Asynchronous SGD~(ASGD) and its variants are commonly used distributed learning methods in many scenarios where the computing capabilities of workers in the cluster are heterogeneous. Momentum has been acknowledged for its benefits in both optimization and generalization in deep model training. However, existing works have found that naively incorporating momentum into ASGD can impede the convergence. In this paper, we propose a novel method, called ordered momentum (OrMo), for ASGD. In OrMo, momentum is incorporated into ASGD by organizing the gradients in order based on their iteration indexes. We theoretically prove the convergence of OrMo for non-convex problems. To the best of our knowledge, this is the first work to establish the convergence analysis of ASGD with momentum without relying on the bounded delay assumption. Empirical results demonstrate that OrMo can achieve better convergence performance compared with ASGD and other asynchronous methods with momentum.
Authors: M. M. Hammad
Abstract: Artificial neural networks (ANNs), particularly those employing deep learning models, have found widespread application in fields such as computer vision, signal processing, and wireless communications, where complex numbers are crucial. Despite the prevailing use of real-number implementations in current ANN frameworks, there is a growing interest in developing ANNs that utilize complex numbers. This paper presents a comprehensive survey of recent advancements in complex-valued neural networks (CVNNs), focusing on their activation functions (AFs) and learning algorithms. We delve into the extension of the backpropagation algorithm to the complex domain, which enables the training of neural networks with complex-valued inputs, weights, AFs, and outputs. This survey considers three complex backpropagation algorithms: the complex derivative approach, the partial derivatives approach, and algorithms incorporating the Cauchy-Riemann equations. A significant challenge in CVNN design is the identification of suitable nonlinear Complex Valued Activation Functions (CVAFs), due to the conflict between boundedness and differentiability over the entire complex plane as stated by Liouville theorem. We examine both fully complex AFs, which strive for boundedness and differentiability, and split AFs, which offer a practical compromise despite not preserving analyticity. This review provides an in-depth analysis of various CVAFs essential for constructing effective CVNNs. Moreover, this survey not only offers a comprehensive overview of the current state of CVNNs but also contributes to ongoing research and development by introducing a new set of CVAFs (fully complex, split and complex amplitude-phase AFs).
Authors: Mikko A. Heikkil\"a
Abstract: Federated learning is a distributed learning setting where the main aim is to train machine learning models without having to share raw data but only what is required for learning. To guarantee training data privacy and high-utility models, differential privacy and secure aggregation techniques are often combined with federated learning. However, with fine-grained protection granularities the currently existing techniques require the parties to communicate for each local optimisation step, if they want to fully benefit from the secure aggregation in terms of the resulting formal privacy guarantees. In this paper, we show how a simple new analysis allows the parties to perform multiple local optimisation steps while still benefiting from joint noise scaling when using secure aggregation. We show that our analysis enables higher utility models with guaranteed privacy protection under limited number of communication rounds.
Authors: Sanchit Sinha, Guangzhi Xiong, Aidong Zhang
Abstract: Interpretability of Deep Neural Networks using concept-based models offers a promising way to explain model behavior through human-understandable concepts. A parallel line of research focuses on disentangling the data distribution into its underlying generative factors, in turn explaining the data generation process. While both directions have received extensive attention, little work has been done on explaining concepts in terms of generative factors to unify mathematically disentangled representations and human-understandable concepts as an explanation for downstream tasks. In this paper, we propose a novel method CoLiDR - which utilizes a disentangled representation learning setup for learning mutually independent generative factors and subsequently learns to aggregate the said representations into human-understandable concepts using a novel aggregation/decomposition module. Experiments are conducted on datasets with both known and unknown latent generative factors. Our method successfully aggregates disentangled generative factors into concepts while maintaining parity with state-of-the-art concept-based approaches. Quantitative and visual analysis of the learned aggregation procedure demonstrates the advantages of our work compared to commonly used concept-based models over four challenging datasets. Lastly, our work is generalizable to an arbitrary number of concepts and generative factors - making it flexible enough to be suitable for various types of data.
Authors: Renhong Huang, Jiarong Xu, Xin Jiang, Ruichuan An, Yang Yang
Abstract: Graph neural networks (GNNs) have demonstrated remarkable success in numerous graph analytical tasks. Yet, their effectiveness is often compromised in real-world scenarios due to distribution shifts, limiting their capacity for knowledge transfer across changing environments or domains. Recently, Unsupervised Graph Domain Adaptation (UGDA) has been introduced to resolve this issue. UGDA aims to facilitate knowledge transfer from a labeled source graph to an unlabeled target graph. Current UGDA efforts primarily focus on model-centric methods, such as employing domain invariant learning strategies and designing model architectures. However, our critical examination reveals the limitations inherent to these model-centric methods, while a data-centric method allowed to modify the source graph provably demonstrates considerable potential. This insight motivates us to explore UGDA from a data-centric perspective. By revisiting the theoretical generalization bound for UGDA, we identify two data-centric principles for UGDA: alignment principle and rescaling principle. Guided by these principles, we propose GraphAlign, a novel UGDA method that generates a small yet transferable graph. By exclusively training a GNN on this new graph with classic Empirical Risk Minimization (ERM), GraphAlign attains exceptional performance on the target graph. Extensive experiments under various transfer scenarios demonstrate the GraphAlign outperforms the best baselines by an average of 2.16%, training on the generated graph as small as 0.25~1% of the original training graph.
Authors: Rittik Basak Utsha, Muhtasim Noor Alif, Yeasir Rayhan, Tanzima Hashem, Mohammad Eunus Ali
Abstract: Crime prediction is a widely studied research problem due to its importance in ensuring safety of city dwellers. Starting from statistical and classical machine learning based crime prediction methods, in recent years researchers have focused on exploiting deep learning based models for crime prediction. Deep learning based crime prediction models use complex architectures to capture the latent features in the crime data, and outperform the statistical and classical machine learning based crime prediction methods. However, there is a significant research gap in existing research on the applicability of different models in different real-life scenarios as no longitudinal study exists comparing all these approaches in a unified setting. In this paper, we conduct a comprehensive experimental evaluation of all major state-of-the-art deep learning based crime prediction models. Our evaluation provides several key insights on the pros and cons of these models, which enables us to select the most suitable models for different application scenarios. Based on the findings, we further recommend certain design practices that should be taken into account while building future deep learning based crime prediction models.
Authors: Birte Boes, Jaan-Willem Simon, Hagen Holthusen
Abstract: The class of Constitutive Artificial Neural Networks (CANNs) represents a new approach of neural networks in the field of constitutive modeling. So far, CANNs have proven to be a powerful tool in predicting elastic and inelastic material behavior. However, the specification of inelastic constitutive artificial neural networks (iCANNs) to capture plasticity remains to be discussed. We present the extension and application of an iCANN to the inelastic phenomena of plasticity. This includes the prediction of a formulation for the elastic and plastic Helmholtz free energies, the inelastic flow rule, and the yield condition that defines the onset of plasticity. Thus, we learn four feed-forward networks in combination with a recurrent neural network and use the second Piola-Kirchhoff stress measure for training. The presented formulation captures both, associative and non-associative plasticity. In addition, the formulation includes kinematic hardening effects by introducing the plastic Helmholtz free energy. This opens the range of application to a wider class of materials. The capabilities of the presented framework are demonstrated by training on artificially generated data of models for perfect plasticity of von-Mises type, tension-compression asymmetry, and kinematic hardening. We observe already satisfactory results for training on one load case only while extremely precise agreement is found for an increase in load cases. In addition, the performance of the specified iCANN was validated using experimental data of X10CrMoVNb9-1 steel. Training has been performed on both, uniaxial tension and cyclic loading, separately and the predicted results are then validated on the opposing set. The results underline that the autonomously discovered material model is capable to describe and predict the underlying experimental data.
Authors: Yifan Yang, Ali Payani, Parinaz Naghizadeh
Abstract: Personalized Federated Learning (FL) algorithms collaboratively train customized models for each client, enhancing the accuracy of the learned models on the client's local data (e.g., by clustering similar clients, or by fine-tuning models locally). In this paper, we investigate the impact of such personalization techniques on the group fairness of the learned models, and show that personalization can also lead to improved (local) fairness as an unintended benefit. We begin by illustrating these benefits of personalization through numerical experiments comparing two classes of personalized FL algorithms (clustering and fine-tuning) against a baseline FedAvg algorithm, elaborating on the reasons behind improved fairness using personalized FL, and then providing analytical support. Motivated by these, we further propose a new, Fairness-aware Federated Clustering Algorithm, Fair-FCA, in which clients can be clustered to obtain a (tuneable) fairness-accuracy tradeoff. Through numerical experiments, we demonstrate the ability of Fair-FCA to strike a balance between accuracy and fairness at the client level.
Authors: Aochuan Chen, Ziqi Gao, Zijing Liu, Yu Li, Jia Li
Abstract: Low-Rank Adaptation (LoRA) has gained popularity for fine-tuning large foundation models, leveraging low-rank matrices $\mathbf{A}$ and $\mathbf{B}$ to represent weight changes (\textit{i.e.,} $\Delta \mathbf{W} = \mathbf{B} \mathbf{A}$). This method reduces trainable parameters and mitigates heavy memory consumption associated with full delta matrices by sequentially multiplying $\mathbf{A}$ and $\mathbf{B}$ with the activation. Despite its success, the intrinsic low-rank characteristic may limit its performance. Although several variants have been proposed to address this issue, they often overlook the crucial computational and memory efficiency brought by LoRA. In this paper, we propose \underline{C}ir\underline{c}ular \underline{C}onvolution \underline{A}daptation (C$^3$A), which not only achieves high-rank adaptation with enhanced performance but also excels in both computational power and memory utilization. Extensive experiments demonstrate that C$^3$A consistently outperforms LoRA and its variants across various fine-tuning tasks.
Authors: Max Wilcoxson, Morten Svendg{\aa}rd, Ria Doshi, Dylan Davis, Reya Vir, Anant Sahai
Abstract: Simple function classes have emerged as toy problems to better understand in-context-learning in transformer-based architectures used for large language models. But previously proposed simple function classes like linear regression or multi-layer-perceptrons lack the structure required to explore things like prompting and alignment within models capable of in-context-learning. We propose univariate polynomial regression as a function class that is just rich enough to study prompting and alignment, while allowing us to visualize and understand what is going on clearly.
Authors: Liyang Wang, Yu Cheng, Xingxin Gu, Zhizhong Wu
Abstract: With the increasing complexity of financial markets and rapid growth in data volume, traditional risk monitoring methods no longer suffice for modern financial institutions. This paper designs and optimizes a risk monitoring system based on big data and machine learning. By constructing a four-layer architecture, it effectively integrates large-scale financial data and advanced machine learning algorithms. Key technologies employed in the system include Long Short-Term Memory (LSTM) networks, Random Forest, Gradient Boosting Trees, and real-time data processing platform Apache Flink, ensuring the real-time and accurate nature of risk monitoring. Research findings demonstrate that the system significantly enhances efficiency and accuracy in risk management, particularly excelling in identifying and warning against market crash risks.
Authors: Yuan Xue, Nan Du, Anne Mottram, Martin Seneviratne, Andrew M. Dai
Abstract: We propose to meta-learn an a self-supervised patient trajectory forecast learning rule by meta-training on a meta-objective that directly optimizes the utility of the patient representation over the subsequent clinical outcome prediction. This meta-objective directly targets the usefulness of a representation generated from unlabeled clinical measurement forecast for later supervised tasks. The meta-learned can then be directly used in target risk prediction, and the limited available samples can be used for further fine-tuning the model performance. The effectiveness of our approach is tested on a real open source patient EHR dataset MIMIC-III. We are able to demonstrate that our attention-based patient state representation approach can achieve much better performance for predicting target risk with low resources comparing with both direct supervised learning and pretraining with all-observation trajectory forecast.
Authors: Yuan Xue, Denny Zhou, Nan Du, Andrew M. Dai, Zhen Xu, Kun Zhang, Claire Cui
Abstract: Capturing the inter-dependencies among multiple types of clinically-critical events is critical not only to accurate future event prediction, but also to better treatment planning. In this work, we propose a deep latent state-space generative model to capture the interactions among different types of correlated clinical events (e.g., kidney failure, mortality) by explicitly modeling the temporal dynamics of patients' latent states. Based on these learned patient states, we further develop a new general discrete-time formulation of the hazard rate function to estimate the survival distribution of patients with significantly improved accuracy. Extensive evaluations over real EMR data show that our proposed model compares favorably to various state-of-the-art baselines. Furthermore, our method also uncovers meaningful insights about the latent correlations among mortality and different types of organ failures.
Authors: Aamer Abdul Rahman, Pranav Agarwal, Rita Noumeir, Philippe Jouvet, Vincent Michalski, Samira Ebrahimi Kahou
Abstract: Offline reinforcement learning has shown promise for solving tasks in safety-critical settings, such as clinical decision support. Its application, however, has been limited by the lack of interpretability and interactivity for clinicians. To address these challenges, we propose the medical decision transformer (MeDT), a novel and versatile framework based on the goal-conditioned reinforcement learning paradigm for sepsis treatment recommendation. MeDT uses the decision transformer architecture to learn a policy for drug dosage recommendation. During offline training, MeDT utilizes collected treatment trajectories to predict administered treatments for each time step, incorporating known treatment outcomes, target acuity scores, past treatment decisions, and current and past medical states. This analysis enables MeDT to capture complex dependencies among a patient's medical history, treatment decisions, outcomes, and short-term effects on stability. Our proposed conditioning uses acuity scores to address sparse reward issues and to facilitate clinician-model interactions, enhancing decision-making. Following training, MeDT can generate tailored treatment recommendations by conditioning on the desired positive outcome (survival) and user-specified short-term stability improvements. We carry out rigorous experiments on data from the MIMIC-III dataset and use off-policy evaluation to demonstrate that MeDT recommends interventions that outperform or are competitive with existing offline reinforcement learning methods while enabling a more interpretable, personalized and clinician-directed approach.
Authors: Eduardo Pignatelli, Jarek Liesen, Robert Tjarko Lange, Chris Lu, Pablo Samuel Castro, Laura Toni
Abstract: As Deep Reinforcement Learning (Deep RL) research moves towards solving large-scale worlds, efficient environment simulations become crucial for rapid experimentation. However, most existing environments struggle to scale to high throughput, setting back meaningful progress. Interactions are typically computed on the CPU, limiting training speed and throughput, due to slower computation and communication overhead when distributing the task across multiple machines. Ultimately, Deep RL training is CPU-bound, and developing batched, fast, and scalable environments has become a frontier for progress. Among the most used Reinforcement Learning (RL) environments, MiniGrid is at the foundation of several studies on exploration, curriculum learning, representation learning, diversity, meta-learning, credit assignment, and language-conditioned RL, and still suffers from the limitations described above. In this work, we introduce NAVIX, a re-implementation of MiniGrid in JAX. NAVIX achieves over 200 000x speed improvements in batch mode, supporting up to 2048 agents in parallel on a single Nvidia A100 80 GB. This reduces experiment times from one week to 15 minutes, promoting faster design iterations and more scalable RL model development.
Authors: Yushun Dong, Binchi Zhang, Zhenyu Lei, Na Zou, Jundong Li
Abstract: Graph Neural Networks (GNNs) have been increasingly deployed in a plethora of applications. However, the graph data used for training may contain sensitive personal information of the involved individuals. Once trained, GNNs typically encode such information in their learnable parameters. As a consequence, privacy leakage may happen when the trained GNNs are deployed and exposed to potential attackers. Facing such a threat, machine unlearning for GNNs has become an emerging technique that aims to remove certain personal information from a trained GNN. Among these techniques, certified unlearning stands out, as it provides a solid theoretical guarantee of the information removal effectiveness. Nevertheless, most of the existing certified unlearning methods for GNNs are only designed to handle node and edge unlearning requests. Meanwhile, these approaches are usually tailored for either a specific design of GNN or a specially designed training objective. These disadvantages significantly jeopardize their flexibility. In this paper, we propose a principled framework named IDEA to achieve flexible and certified unlearning for GNNs. Specifically, we first instantiate four types of unlearning requests on graphs, and then we propose an approximation approach to flexibly handle these unlearning requests over diverse GNNs. We further provide theoretical guarantee of the effectiveness for the proposed approach as a certification. Different from existing alternatives, IDEA is not designed for any specific GNNs or optimization objectives to perform certified unlearning, and thus can be easily generalized. Extensive experiments on real-world datasets demonstrate the superiority of IDEA in multiple key perspectives.
Authors: Xiaotang Wang, Yun Zhu, Haizhou Shi, Yongchao Liu, Chuntao Hong
Abstract: In the graph domain, deep graph networks based on Message Passing Neural Networks (MPNNs) or Graph Transformers often cause over-smoothing of node features, limiting their expressive capacity. Many upsampling techniques involving node and edge manipulation have been proposed to mitigate this issue. However, these methods often require extensive manual labor, resulting in suboptimal performance and lacking a universal integration strategy. In this study, we introduce UniGAP, a universal and adaptive graph upsampling technique for graph data. It provides a universal framework for graph upsampling, encompassing most current methods as variants. Moreover, UniGAP serves as a plug-in component that can be seamlessly and adaptively integrated with existing GNNs to enhance performance and mitigate the over-smoothing problem. Through extensive experiments, UniGAP demonstrates significant improvements over heuristic data augmentation methods across various datasets and metrics. We analyze how graph structure evolves with UniGAP, identifying key bottlenecks where over-smoothing occurs, and providing insights into how UniGAP addresses this issue. Lastly, we show the potential of combining UniGAP with large language models (LLMs) to further improve downstream performance. Our code is available at: https://github.com/wangxiaotang0906/UniGAP
Authors: Pancheng Niu, Yongming Chen, Jun Guo, Yuqian Zhou, Minfu Feng, Yanchao Shi
Abstract: Physics-informed neural networks (PINNs) integrate fundamental physical principles with advanced data-driven techniques, driving significant advancements in scientific computing. However, PINNs face persistent challenges with stiffness in gradient flow, which limits their predictive capabilities. This paper presents an improved PINN (I-PINN) to mitigate gradient-related failures. The core of I-PINN is to combine the respective strengths of neural networks with an improved architecture and adaptive weights containingupper bounds. The capability to enhance accuracy by at least one order of magnitude and accelerate convergence, without introducing extra computational complexity relative to the baseline model, is achieved by I-PINN. Numerical experiments with a variety of benchmarks illustrate the improved accuracy and generalization of I-PINN. The supporting data and code are accessible at https://github.com/PanChengN/I-PINN.git, enabling broader research engagement.
Authors: Yuqin Yang, Mohamed Nafea, Negar Kiyavash, Kun Zhang, AmirEmad Ghassami
Abstract: The presence of unobserved common causes and the presence of measurement error are two of the most limiting challenges in the task of causal structure learning. Ignoring either of the two challenges can lead to detecting spurious causal links among variables of interest. In this paper, we study the problem of causal discovery in systems where these two challenges can be present simultaneously. We consider linear models which include four types of variables: variables that are directly observed, variables that are not directly observed but are measured with error, the corresponding measurements, and variables that are neither observed nor measured. We characterize the extent of identifiability of such model under separability condition (i.e., the matrix indicating the independent exogenous noise terms pertaining to the observed variables is identifiable) together with two versions of faithfulness assumptions and propose a notion of observational equivalence. We provide graphical characterization of the models that are equivalent and present a recovery algorithm that could return models equivalent to the ground truth.
Authors: Weiliang Chen, Li Jia, Yang Zhou, Qianqian Ren
Abstract: Federated learning combined with blockchain empowers secure data sharing in autonomous driving applications. Nevertheless, with the increasing granularity and complexity of vehicle-generated data, the lack of data quality audits raises concerns about multi-party mistrust in trajectory prediction tasks. In response, this paper proposes an asynchronous federated learning data sharing method based on an interpretable reputation quantization mechanism utilizing graph neural network tools. Data providers share data structures under differential privacy constraints to ensure security while reducing redundant data. We implement deep reinforcement learning to categorize vehicles by reputation level, which optimizes the aggregation efficiency of federated learning. Experimental results demonstrate that the proposed data sharing scheme not only reinforces the security of the trajectory prediction task but also enhances prediction accuracy.
Authors: Jinhui Pang, Changqing Lin, Xiaoshuai Hao, Rong Yin, Zixuan Wang, Zhihui Zhang, Jinglin He, Huang Tai Sheng
Abstract: Continual graph learning (CGL) is an important and challenging task that aims to extend static GNNs to dynamic task flow scenarios. As one of the mainstream CGL methods, the experience replay (ER) method receives widespread attention due to its superior performance. However, existing ER methods focus on identifying samples by feature significance or topological relevance, which limits their utilization of comprehensive graph data. In addition, the topology-based ER methods only consider local topological information and add neighboring nodes to the buffer, which ignores the global topological information and increases memory overhead. To bridge these gaps, we propose a novel method called Feature-Topology Fusion-based Experience Replay (FTF-ER) to effectively mitigate the catastrophic forgetting issue with enhanced efficiency. Specifically, from an overall perspective to maximize the utilization of the entire graph data, we propose a highly complementary approach including both feature and global topological information, which can significantly improve the effectiveness of the sampled nodes. Moreover, to further utilize global topological information, we propose Hodge Potential Score (HPS) as a novel module to calculate the topological importance of nodes. HPS derives a global node ranking via Hodge decomposition on graphs, providing more accurate global topological information compared to neighbor sampling. By excluding neighbor sampling, HPS significantly reduces buffer storage costs for acquiring topological information and simultaneously decreases training time. Compared with state-of-the-art methods, FTF-ER achieves a significant improvement of 3.6% in AA and 7.1% in AF on the OGB-Arxiv dataset, demonstrating its superior performance in the class-incremental learning setting.
Authors: Cheems Wang, Yiqin Lv, Yixiu Mao, Yun Qu, Yi Xu, Xiangyang Ji
Abstract: Meta-learning is a practical learning paradigm to transfer skills across tasks from a few examples. Nevertheless, the existence of task distribution shifts tends to weaken meta-learners' generalization capability, particularly when the task distribution is naively hand-crafted or based on simple priors that fail to cover typical scenarios sufficiently. Here, we consider explicitly generative modeling task distributions placed over task identifiers and propose robustifying fast adaptation from adversarial training. Our approach, which can be interpreted as a model of a Stackelberg game, not only uncovers the task structure during problem-solving from an explicit generative model but also theoretically increases the adaptation robustness in worst cases. This work has practical implications, particularly in dealing with task distribution shifts in meta-learning, and contributes to theoretical insights in the field. Our method demonstrates its robustness in the presence of task subpopulation shifts and improved performance over SOTA baselines in extensive experiments. The project is available at https://sites.google.com/view/ar-metalearn.
Authors: Heejoon Koo
Abstract: In this paper, we present NECHO v2, a novel framework designed to enhance the predictive accuracy of multimodal sequential patient diagnoses under uncertain missing visit sequences, a common challenge in clinical settings. Firstly, we modify NECHO to handle uncertain modality representation dominance under the imperfect data. Next, we develop a systematic knowledge distillation by employing the modified NECHO as both teacher and student. It encompasses a modality-wise contrastive and hierarchical distillation, transformer representation random distillation, along with other distillations to align representations tightly and effectively. We also utilise random erasing on individual data points within sequences during both training and distillation of teacher to lightly simulate scenario with missing visit information to foster effective knowledge transfer. As a result, NECHO v2 verifies itself by showing superiority in multimodal sequential diagnosis prediction on both balanced and imbalanced incomplete settings on multimodal healthcare data.
Authors: David J. Pr\"omel, David Scheffels
Abstract: Stochastic Volterra equations (SVEs) serve as mathematical models for the time evolutions of random systems with memory effects and irregular behaviour. We introduce neural stochastic Volterra equations as a physics-inspired architecture, generalizing the class of neural stochastic differential equations, and provide some theoretical foundation. Numerical experiments on various SVEs, like the disturbed pendulum equation, the generalized Ornstein--Uhlenbeck process and the rough Heston model are presented, comparing the performance of neural SVEs, neural SDEs and Deep Operator Networks (DeepONets).
Authors: Luciano Vinas, Arash A. Amini
Abstract: We investigate the classification performance of graph neural networks with graph-polynomial features, poly-GNNs, on the problem of semi-supervised node classification. We analyze poly-GNNs under a general contextual stochastic block model (CSBM) by providing a sharp characterization of the rate of separation between classes in their output node representations. A question of interest is whether this rate depends on the depth of the network $k$, i.e., whether deeper networks can achieve a faster separation? We provide a negative answer to this question: for a sufficiently large graph, a depth $k > 1$ poly-GNN exhibits the same rate of separation as a depth $k=1$ counterpart. Our analysis highlights and quantifies the impact of ``graph noise'' in deep GNNs and shows how noise in the graph structure can dominate other sources of signal in the graph, negating any benefit further aggregation provides. Our analysis also reveals subtle differences between even and odd-layered GNNs in how the feature noise propagates.
Authors: Dang Nguyen, Wenhan Yang, Rathul Anand, Yu Yang, Baharan Mirzasoleiman
Abstract: Training with larger mini-batches improves the performance and convergence rate of training machine learning models. However, training with large mini-batches becomes prohibitive for Large Language Models (LLMs) with billions of parameters, due to the large GPU memory requirement. To address this problem, we propose finding small mini-batches that simulate the dynamics of training with larger mini-batches. Specifically, we formulate selecting smaller mini-batches of examples that closely capture gradients of large mini-batches as a submodular maximization problem. Nevertheless, the very large dimensionality of the gradients makes the problem very challenging to solve. To address this, we leverage ideas from zeroth-order optimization and neural network pruning to find lower-dimensional gradient estimates that allow finding high-quality subsets effectively with a limited amount of memory. We prove the superior convergence rate of training on the small mini-batches found by our method and empirically show its effectiveness. Our method can effectively reduce the memory requirement by 2x and speed up training by 1.3x, as we confirm for fine-tuning Phi-2 on MathInstruct. Our method can be easily stacked with LoRA and other memory-efficient methods to further reduce the memory requirements of training LLMs.
Authors: Selma Wanna, Ryan Barron, Nick Solovyev, Maksim E. Eren, Manish Bhattarai, Kim Rasmussen, Boian S. Alexandrov
Abstract: Topic modeling is a technique for organizing and extracting themes from large collections of unstructured text. Non-negative matrix factorization (NMF) is a common unsupervised approach that decomposes a term frequency-inverse document frequency (TF-IDF) matrix to uncover latent topics and segment the dataset accordingly. While useful for highlighting patterns and clustering documents, NMF does not provide explicit topic labels, necessitating subject matter experts (SMEs) to assign labels manually. We present a methodology for automating topic labeling in documents clustered via NMF with automatic model determination (NMFk). By leveraging the output of NMFk and employing prompt engineering, we utilize large language models (LLMs) to generate accurate topic labels. Our case study on over 34,000 scientific abstracts on Knowledge Graphs demonstrates the effectiveness of our method in enhancing knowledge management and document organization.
Authors: Muhammad Arbab Arshad, Talukder Zaki Jubery, Tirtho Roy, Rim Nassiri, Asheesh K. Singh, Arti Singh, Chinmay Hegde, Baskar Ganapathysubramanian, Aditya Balu, Adarsh Krishnamurthy, Soumik Sarkar
Abstract: Plant stress phenotyping traditionally relies on expert assessments and specialized models, limiting scalability in agriculture. Recent advances in multimodal large language models (LLMs) offer potential solutions to this challenge. We present AgEval, a benchmark comprising 12 diverse plant stress phenotyping tasks, to evaluate these models' capabilities. Our study assesses zero-shot and few-shot in-context learning performance of state-of-the-art models, including Claude, GPT, Gemini, and LLaVA. Results show significant performance improvements with few-shot learning, with F1 scores increasing from 46.24% to 73.37% in 8-shot identification for the best-performing model. Few-shot examples from other classes in the dataset have negligible or negative impacts, although having the exact category example helps to increase performance by 15.38%. We also quantify the consistency of model performance across different classes within each task, finding that the coefficient of variance (CV) ranges from 26.02% to 58.03% across models, implying that subject matter expertise is needed - of 'difficult' classes - to achieve reliability in performance. AgEval establishes baseline metrics for multimodal LLMs in agricultural applications, offering insights into their promise for enhancing plant stress phenotyping at scale. Benchmark and code can be accessed at: https://anonymous.4open.science/r/AgEval/
Authors: Hayun Lee, Dongkun Shin
Abstract: With the recent proliferation of on-device AI, there is an increasing need to run computationally intensive DNNs directly on mobile devices. However, the limited computing and memory resources of these devices necessitate effective pruning techniques. Block-wise pruning is promising due to its low accuracy drop tradeoff for speedup gains, but it requires block positions to be aligned with block size, hindering optimal position selection to minimize model accuracy drop. Unaligned block pruning (UBP) addresses this by allowing blocks to be selected at arbitrary positions, yet its practical use is limited by a time-consuming optimal block selection algorithm and lack of efficient inference kernels. In this paper, we propose a pseudo-optimal yet fast block selection algorithm called Block Expansion and Division (BED), which can be integrated into an iterative model training process. Additionally, we introduce an efficient inference kernel implementation for mobile devices, enabling a UBP-based model to achieve similar latency to a DNN model compressed by aligned block pruning. We demonstrate the superiority of our techniques on a real mobile phone with MobileNet and ResNet models.
Authors: Xuan Yang, Yunxuan Dong, Thomas Wu
Abstract: Solar energy is one of the most promising renewable energy resources. Forecasting photovoltaic power generation is an important way to increase photovoltaic penetration. However, the task of photovoltaic forecasting is complicated due to its property of uncertainty, especially in specific regions during the foggy winter. This paper proposes a novel model to accomplish the problem. A developed entropy is created to qualify the uncertainty during the foggy winter. The clustering method and modified retention network are applied to reduce complexity and forecast, respectively. We adopt an optimization to optimize the hyperparameters. Results are validated from the multivariate forecasting model using the dataset from a photovoltaic power station in Jiangsu Province, China. Experiments show that the proposed model improves the forecasting accuracy compared to various models during the foggy winter.
Authors: Xinghua Xue, Cheng Liu
Abstract: The rising incidence of soft errors in hardware systems represents a considerable risk to the reliability of deep learning systems and can precipitate severe malfunctions. Although essential, soft error mitigation can impose substantial costs on deep learning systems that are inherently demanding in terms of computation and memory. Previous research has primarily explored variations in vulnerability among different components of computing engines or neural networks, aiming for selective protection to minimize protection overhead. Our approach diverges from these studies by recognizing that the susceptibility of deep learning tasks to soft errors is heavily input-dependent. Notably, some inputs are simpler for deep learning models and inherently exhibit greater tolerance to soft errors. Conversely, more complex inputs are prone to soft error impact. Based on these insights, we introduce an adaptive soft error protection strategy that tailors protection to the computational demands of individual inputs. To implement this strategy, we develop a metric for assessing the complexity of inputs and deploy a lightweight machine learning algorithm to gauge input difficulty. Subsequently, we employ robust protection for challenging inputs and minimal protection for simpler ones. Our experimental evaluation across diverse datasets and deep learning tasks reveals that our adaptive strategy reduces the soft error protection overhead by an average of 46.9%, without compromising system reliability.
Authors: Jiawen Wei, Hugues Turb\'e, Gianmarco Mengaldo
Abstract: Post-hoc interpretability methods play a critical role in explainable artificial intelligence (XAI), as they pinpoint portions of data that a trained deep learning model deemed important to make a decision. However, different post-hoc interpretability methods often provide different results, casting doubts on their accuracy. For this reason, several evaluation strategies have been proposed to understand the accuracy of post-hoc interpretability. Many of these evaluation strategies provide a coarse-grained assessment -- i.e., they evaluate how the performance of the model degrades on average by corrupting different data points across multiple samples. While these strategies are effective in selecting the post-hoc interpretability method that is most reliable on average, they fail to provide a sample-level, also referred to as fine-grained, assessment. In other words, they do not measure the robustness of post-hoc interpretability methods. We propose an approach and two new metrics to provide a fine-grained assessment of post-hoc interpretability methods. We show that the robustness is generally linked to its coarse-grained performance.
Authors: Zhixuan Chu, Hui Ding, Guang Zeng, Shiyu Wang, Yiming Li
Abstract: Although the widespread use of AI systems in today's world is growing, many current AI systems are found vulnerable due to hidden bias and missing information, especially in the most commonly used forecasting system. In this work, we explore the robustness and explainability of AI-based forecasting systems. We provide an in-depth analysis of the underlying causality involved in the effect prediction task and further establish a causal graph based on treatment, adjustment variable, confounder, and outcome. Correspondingly, we design a causal interventional prediction system (CIPS) based on a variational autoencoder and fully conditional specification of multiple imputations. Extensive results demonstrate the superiority of our system over state-of-the-art methods and show remarkable versatility and extensibility in practice.
Authors: Shiyu Wang, Zhixuan Chu, Yinbo Sun, Yu Liu, Yuliang Guo, Yang Chen, Huiyang Jian, Lintao Ma, Xingyu Lu, Jun Zhou
Abstract: Accurate workload forecasting is critical for efficient resource management in cloud computing systems, enabling effective scheduling and autoscaling. Despite recent advances with transformer-based forecasting models, challenges remain due to the non-stationary, nonlinear characteristics of workload time series and the long-term dependencies. In particular, inconsistent performance between long-term history and near-term forecasts hinders long-range predictions. This paper proposes a novel framework leveraging self-supervised multiscale representation learning to capture both long-term and near-term workload patterns. The long-term history is encoded through multiscale representations while the near-term observations are modeled via temporal flow fusion. These representations of different scales are fused using an attention mechanism and characterized with normalizing flows to handle non-Gaussian/non-linear distributions of time series. Extensive experiments on 9 benchmarks demonstrate superiority over existing methods.
Authors: Saleem Abdul Fattah Ahmed Al Dajani, David Keyes
Abstract: Deep AndersoNN accelerates AI by exploiting the continuum limit as the number of explicit layers in a neural network approaches infinity and can be taken as a single implicit layer, known as a deep equilibrium model. Solving for deep equilibrium model parameters reduces to a nonlinear fixed point iteration problem, enabling the use of vector-to-vector iterative solvers and windowing techniques, such as Anderson extrapolation, for accelerating convergence to the fixed point deep equilibrium. Here we show that Deep AndersoNN achieves up to an order of magnitude of speed-up in training and inference. The method is demonstrated on density functional theory results for industrial applications by constructing artificial life and materials `scientists' capable of classifying drugs as strongly or weakly polar, metal-organic frameworks by pore size, and crystalline materials as metals, semiconductors, and insulators, using graph images of node-neighbor representations transformed from atom-bond networks. Results exhibit accuracy up to 98\% and showcase synergy between Deep AndersoNN and machine learning capabilities of modern computing architectures, such as GPUs, for accelerated computational life and materials science by quickly identifying structure-property relationships. This paves the way for saving up to 90\% of compute required for AI, reducing its carbon footprint by up to 60 gigatons per year by 2030, and scaling above memory limits of explicit neural networks in life and materials science, and beyond.
Authors: Spilios Evmorfos, Zhaoyi Xu, Athina Petropulu
Abstract: The performance of sensor arrays in sensing and wireless communications improves with more elements, but this comes at the cost of increased energy consumption and hardware expense. This work addresses the challenge of selecting $k$ sensor elements from a set of $m$ to optimize a generic Quality-of-Service metric. Evaluating all $\binom{m}{k}$ possible sensor subsets is impractical, leading to prior solutions using convex relaxations, greedy algorithms, and supervised learning approaches. The current paper proposes a new framework that employs deep generative modeling, treating sensor selection as a deterministic Markov Decision Process where sensor subsets of size $k$ arise as terminal states. Generative Flow Networks (GFlowNets) are employed to model an action distribution conditioned on the state. Sampling actions from the aforementioned distribution ensures that the probability of arriving at a terminal state is proportional to the performance of the corresponding subset. Applied to a standard sensor selection scenario, the developed approach outperforms popular methods which are based on convex optimization and greedy algorithms. Finally, a multiobjective formulation of the proposed approach is adopted and applied on the sparse antenna array design for Integrated Sensing and Communication (ISAC) systems. The multiobjective variation is shown to perform well in managing the trade-off between radar and communication performance.
Authors: Steve Hanneke, Kasper Green Larsen, Nikita Zhivotovskiy
Abstract: PAC learning, dating back to Valiant'84 and Vapnik and Chervonenkis'64,'74, is a classic model for studying supervised learning. In the agnostic setting, we have access to a hypothesis set $\mathcal{H}$ and a training set of labeled samples $(x_1,y_1),\dots,(x_n,y_n) \in \mathcal{X} \times \{-1,1\}$ drawn i.i.d. from an unknown distribution $\mathcal{D}$. The goal is to produce a classifier $h : \mathcal{X} \to \{-1,1\}$ that is competitive with the hypothesis $h^\star_{\mathcal{D}} \in \mathcal{H}$ having the least probability of mispredicting the label $y$ of a new sample $(x,y)\sim \mathcal{D}$. Empirical Risk Minimization (ERM) is a natural learning algorithm, where one simply outputs the hypothesis from $\mathcal{H}$ making the fewest mistakes on the training data. This simple algorithm is known to have an optimal error in terms of the VC-dimension of $\mathcal{H}$ and the number of samples $n$. In this work, we revisit agnostic PAC learning and first show that ERM is in fact sub-optimal if we treat the performance of the best hypothesis, denoted $\tau:=\Pr_{\mathcal{D}}[h^\star_{\mathcal{D}}(x) \neq y]$, as a parameter. Concretely we show that ERM, and any other proper learning algorithm, is sub-optimal by a $\sqrt{\ln(1/\tau)}$ factor. We then complement this lower bound with the first learning algorithm achieving an optimal error for nearly the full range of $\tau$. Our algorithm introduces several new ideas that we hope may find further applications in learning theory.
Authors: Jingjing Xu, Caesar Wu, Yuan-Fang Li, Gregoire Danoy, Pascal Bouvry
Abstract: Alongside the continuous process of improving AI performance through the development of more sophisticated models, researchers have also focused their attention to the emerging concept of data-centric AI, which emphasizes the important role of data in a systematic machine learning training process. Nonetheless, the development of models has also continued apace. One result of this progress is the development of the Transformer Architecture, which possesses a high level of capability in multiple domains such as Natural Language Processing (NLP), Computer Vision (CV) and Time Series Forecasting (TSF). Its performance is, however, heavily dependent on input data preprocessing and output data evaluation, justifying a data-centric approach to future research. We argue that data-centric AI is essential for training AI models, particularly for transformer-based TSF models efficiently. However, there is a gap regarding the integration of transformer-based TSF and data-centric AI. This survey aims to pin down this gap via the extensive literature review based on the proposed taxonomy. We review the previous research works from a data-centric AI perspective and we intend to lay the foundation work for the future development of transformer-based architecture and data-centric AI.
Authors: Shuai Zhong, Zengtong Tang, Di Wu
Abstract: In applications related to big data and service computing, dynamic connections tend to be encountered, especially the dynamic data of user-perspective quality of service (QoS) in Web services. They are transformed into high-dimensional and incomplete (HDI) tensors which include abundant temporal pattern information. Latent factorization of tensors (LFT) is an extremely efficient and typical approach for extracting such patterns from an HDI tensor. However, current LFT models require the QoS data to be maintained in a central place (e.g., a central server), which is impossible for increasingly privacy-sensitive users. To address this problem, this article creatively designs a federated learning based on latent factorization of tensors (FL-LFT). It builds a data-density -oriented federated learning model to enable isolated users to collaboratively train a global LFT model while protecting user's privacy. Extensive experiments on a QoS dataset collected from the real world verify that FL-LFT shows a remarkable increase in prediction accuracy when compared to state-of-the-art federated learning (FL) approaches.
Authors: Jorge Garc\'ia-Carrasco, Alejandro Mat\'e, Juan Trujillo
Abstract: Large Language Models (LLMs), characterized by being trained on broad amounts of data in a self-supervised manner, have shown impressive performance across a wide range of tasks. Indeed, their generative abilities have aroused interest on the application of LLMs across a wide range of contexts. However, neural networks in general, and LLMs in particular, are known to be vulnerable to adversarial attacks, where an imperceptible change to the input can mislead the output of the model. This is a serious concern that impedes the use of LLMs on high-stakes applications, such as healthcare, where a wrong prediction can imply serious consequences. Even though there are many efforts on making LLMs more robust to adversarial attacks, there are almost no works that study \emph{how} and \emph{where} these vulnerabilities that make LLMs prone to adversarial attacks happen. Motivated by these facts, we explore how to localize and understand vulnerabilities, and propose a method, based on Mechanistic Interpretability (MI) techniques, to guide this process. Specifically, this method enables us to detect vulnerabilities related to a concrete task by (i) obtaining the subset of the model that is responsible for that task, (ii) generating adversarial samples for that task, and (iii) using MI techniques together with the previous samples to discover and understand the possible vulnerabilities. We showcase our method on a pretrained GPT-2 Small model carrying out the task of predicting 3-letter acronyms to demonstrate its effectiveness on locating and understanding concrete vulnerabilities of the model.
Authors: Baoyuan Wu, Hongrui Chen, Mingda Zhang, Zihao Zhu, Shaokui Wei, Danni Yuan, Mingli Zhu, Ruotong Wang, Li Liu, Chao Shen
Abstract: As an emerging approach to explore the vulnerability of deep neural networks (DNNs), backdoor learning has attracted increasing interest in recent years, and many seminal backdoor attack and defense algorithms are being developed successively or concurrently, in the status of a rapid arms race. However, mainly due to the diverse settings, and the difficulties of implementation and reproducibility of existing works, there is a lack of a unified and standardized benchmark of backdoor learning, causing unfair comparisons or unreliable conclusions (e.g., misleading, biased or even false conclusions). Consequently, it is difficult to evaluate the current progress and design the future development roadmap of this literature. To alleviate this dilemma, we build a comprehensive benchmark of backdoor learning called BackdoorBench. Our benchmark makes three valuable contributions to the research community. 1) We provide an integrated implementation of state-of-the-art (SOTA) backdoor learning algorithms (currently including 20 attack and 32 defense algorithms), based on an extensible modular-based codebase. 2) We conduct comprehensive evaluations with 5 poisoning ratios, based on 4 models and 4 datasets, leading to 11,492 pairs of attack-against-defense evaluations in total. 3) Based on above evaluations, we present abundant analysis from 10 perspectives via 18 useful analysis tools, and provide several inspiring insights about backdoor learning. We hope that our efforts could build a solid foundation of backdoor learning to facilitate researchers to investigate existing algorithms, develop more innovative algorithms, and explore the intrinsic mechanism of backdoor learning. Finally, we have created a user-friendly website at http://backdoorbench.com, which collects all important information of BackdoorBench, including codebase, docs, leaderboard, and model Zoo.
Authors: Eduardo Fernandes Montesuma, Stevan Le Stanc, Fred Ngol\`e Mboula
Abstract: This paper addresses the challenge of online multi-source domain adaptation (MSDA) in transfer learning, a scenario where one needs to adapt multiple, heterogeneous source domains towards a target domain that comes in a stream. We introduce a novel approach for the online fit of a Gaussian Mixture Model (GMM), based on the Wasserstein geometry of Gaussian measures. We build upon this method and recent developments in dataset dictionary learning for proposing a novel strategy in online MSDA. Experiments on the challenging Tennessee Eastman Process benchmark demonstrate that our approach is able to adapt \emph{on the fly} to the stream of target domain data. Furthermore, our online GMM serves as a memory, representing the whole stream of data.
Authors: Leen Kweider, Maissa Abou Kassem, Ubai Sandouk
Abstract: The deployment of artificial intelligence (AI) in decision-making applications requires ensuring an appropriate level of safety and reliability, particularly in changing environments that contain a large number of unknown observations. To address this challenge, we propose a novel safe reinforcement learning (RL) approach that utilizes an anomalous state sequence to enhance RL safety. Our proposed solution Safe Reinforcement Learning with Anomalous State Sequences (AnoSeqs) consists of two stages. First, we train an agent in a non-safety-critical offline 'source' environment to collect safe state sequences. Next, we use these safe sequences to build an anomaly detection model that can detect potentially unsafe state sequences in a 'target' safety-critical environment where failures can have high costs. The estimated risk from the anomaly detection model is utilized to train a risk-averse RL policy in the target environment; this involves adjusting the reward function to penalize the agent for visiting anomalous states deemed unsafe by our anomaly model. In experiments on multiple safety-critical benchmarking environments including self-driving cars, our solution approach successfully learns safer policies and proves that sequential anomaly detection can provide an effective supervisory signal for training safety-aware RL agents
Authors: Naoki Tamura, Kazuyuki Shoji, Shin Katayama, Kenta Urano, Takuro Yonezawa, Nobuo Kawaguchi
Abstract: We publicly release OpenUAS, a dataset of area embeddings based on urban usage patterns, including embeddings for over 1.3 million 50-meter square meshes covering a total area of 3,300 square kilometers. This dataset is valuable for analyzing area functions in fields such as market analysis, urban planning, transportation infrastructure, and infection prediction. It captures the characteristics of each area in the city, such as office districts and residential areas, by employing an area embedding technique that utilizes location information typically obtained by GPS. Numerous area embedding techniques have been proposed, and while the public release of such embedding datasets is technically feasible, it has not been realized. One of the obstacles has been the integration of data from different cities and periods into a unified space without sharing raw location data. We address this issue by developing an anchoring method that establishes anchors within a shared embedding space. We publicly release this anchor dataset along with area embedding datasets from several periods in eight major Japanese cities. This dataset allows users to analyze urban usage patterns in Japanese cities and embed their urban dataset into the same embedding space using the anchoring method. Our key contributions include the development of the anchoring method, releasing area embedding datasets for Japanese cities, and providing tools for effective data utilization.
Authors: Samuel Sithakoul, Sara Meftah, Cl\'ement Feutry
Abstract: Recent research in explainability has given rise to numerous post-hoc attribution methods aimed at enhancing our comprehension of the outputs of black-box machine learning models. However, evaluating the quality of explanations lacks a cohesive approach and a consensus on the methodology for deriving quantitative metrics that gauge the efficacy of explainability post-hoc attribution methods. Furthermore, with the development of increasingly complex deep learning models for diverse data applications, the need for a reliable way of measuring the quality and correctness of explanations is becoming critical. We address this by proposing BEExAI, a benchmark tool that allows large-scale comparison of different post-hoc XAI methods, employing a set of selected evaluation metrics.
Authors: Yao Cheng, Yige Zhao, Jianxiang Yu, Xiang Li
Abstract: Graph foundation models have recently attracted significant attention due to its strong generalizability. Although existing methods resort to language models to learn unified semantic representations across domains, they disregard the unique structural characteristics of graphs from different domains. To address the problem, in this paper, we boost graph foundation model from structural perspective and propose BooG. The model constructs virtual super nodes to unify structural characteristics of graph data from different domains. Specifically, the super nodes fuse the information of anchor nodes and class labels, where each anchor node captures the information of a node or a graph instance to be classified. Instead of using the raw graph structure, we connect super nodes to all nodes within their neighborhood by virtual edges. This new structure allows for effective information aggregation while unifying cross-domain structural characteristics. Additionally, we propose a novel pre-training objective based on contrastive learning, which learns more expressive representations for graph data and generalizes effectively to different domains and downstream tasks. Experimental results on various datasets and tasks demonstrate the superior performance of BooG. We provide our code and data here: https://anonymous.4open.science/r/BooG-EE42/.
Authors: Shashank Gupta, Harrie Oosterhuis, Maarten de Rijke
Abstract: Counterfactual learning to rank (CLTR ) can be risky; various circumstances can cause it to produce sub-optimal models that hurt performance when deployed. Safe CLTR was introduced to mitigate these risks when using inverse propensity scoring to correct for position bias. However, the existing safety measure for CLTR is not applicable to state-of-the-art CLTR, it cannot handle trust bias, and its guarantees rely on specific assumptions about user behavior. Our contributions are two-fold. First, we generalize the existing safe CLTR approach to make it applicable to state-of-the-art doubly robust (DR) CLTR and trust bias. Second, we propose a novel approach, proximal ranking policy optimization (PRPO ), that provides safety in deployment without assumptions about user behavior. PRPO removes incentives for learning ranking behavior that is too dissimilar to a safe ranking model. Thereby, PRPO imposes a limit on how much learned models can degrade performance metrics, without relying on any specific user assumptions. Our experiments show that both our novel safe doubly robust method and PRPO provide higher performance than the existing safe inverse propensity scoring approach. However, when circumstances are unexpected, the safe doubly robust approach can become unsafe and bring detrimental performance. In contrast, PRPO always maintains safety, even in maximally adversarial situations. By avoiding assumptions, PRPO is the first method with unconditional safety in deployment that translates to robust safety for real-world applications.
Authors: Shiyuan Li, Yixin Liu, Qingfeng Chen, Geoffrey I. Webb, Shirui Pan
Abstract: Unsupervised graph representation learning (UGRL) based on graph neural networks (GNNs), has received increasing attention owing to its efficacy in handling graph-structured data. However, existing UGRL methods ideally assume that the node features are noise-free, which makes them fail to distinguish between useful information and noise when applied to real data with noisy features, thus affecting the quality of learned representations. This urges us to take node noisy features into account in real-world UGRL. With empirical analysis, we reveal that feature propagation, the essential operation in GNNs, acts as a "double-edged sword" in handling noisy features - it can both denoise and diffuse noise, leading to varying feature quality across nodes, even within the same node at different hops. Building on this insight, we propose a novel UGRL method based on Multi-hop feature Quality Estimation (MQE for short). Unlike most UGRL models that directly utilize propagation-based GNNs to generate representations, our approach aims to learn representations through estimating the quality of propagated features at different hops. Specifically, we introduce a Gaussian model that utilizes a learnable "meta-representation" as a condition to estimate the expectation and variance of multi-hop propagated features via neural networks. In this way, the "meta representation" captures the semantic and structural information underlying multiple propagated features but is naturally less susceptible to interference by noise, thereby serving as high-quality node representations beneficial for downstream tasks. Extensive experiments on multiple real-world datasets demonstrate that MQE in learning reliable node representations in scenarios with diverse types of feature noise.
Authors: Muhammad Rashid, Elvio Amparore, Enrico Ferrari, Damiano Verda
Abstract: Generative models based on variational autoencoders are a popular technique for detecting anomalies in images in a semi-supervised context. A common approach employs the anomaly score to detect the presence of anomalies, and it is known to reach high level of accuracy on benchmark datasets. However, since anomaly scores are computed from reconstruction disparities, they often obscure the detection of various spurious features, raising concerns regarding their actual efficacy. This case study explores the robustness of an anomaly detection system based on variational autoencoder generative models through the use of eXplainable AI methods. The goal is to get a different perspective on the real performances of anomaly detectors that use reconstruction differences. In our case study we discovered that, in many cases, samples are detected as anomalous for the wrong or misleading factors.
Authors: Sneha Noble, Chakka Sai Pradeep, Neelam Sinha, Thomas Gregor Issac
Abstract: Time series from different regions of interest (ROI) of default mode network (DMN) from Functional Magnetic Resonance Imaging (fMRI) can reveal significant differences between healthy and unhealthy people. Here, we propose the utility of an existing metric quantifying the lack/presence of structure in a signal called, "deviation from stochasticity" (DS) measure to characterize resting-state fMRI time series. The hypothesis is that differences in the level of structure in the time series can lead to discrimination between the subject groups. In this work, an autoencoder-based model is utilized to learn efficient representations of data by training the network to reconstruct its input data. The proposed methodology is applied on fMRI time series of 50 healthy individuals and 50 subjects with Alzheimer's Disease (AD), obtained from publicly available ADNI database. DS measure for healthy fMRI as expected turns out to be different compared to that of AD. Peak classification accuracy of 95% was obtained using Gradient Boosting classifier, using the DS measure applied on 100 subjects.
Authors: Ahmad Saeed Khan, Erik Schaffernicht, Johannes Andreas Stork
Abstract: Estimating treatment effects from observational data is paramount in healthcare, education, and economics, but current deep disentanglement-based methods to address selection bias are insufficiently handling irrelevant variables. We demonstrate in experiments that this leads to prediction errors. We disentangle pre-treatment variables with a deep embedding method and explicitly identify and represent irrelevant variables, additionally to instrumental, confounding and adjustment latent factors. To this end, we introduce a reconstruction objective and create an embedding space for irrelevant variables using an attached autoencoder. Instead of relying on serendipitous suppression of irrelevant variables as in previous deep disentanglement approaches, we explicitly force irrelevant variables into this embedding space and employ orthogonalization to prevent irrelevant information from leaking into the latent space representations of the other factors. Our experiments with synthetic and real-world benchmark datasets show that we can better identify irrelevant variables and more precisely predict treatment effects than previous methods, while prediction quality degrades less when additional irrelevant variables are introduced.
Authors: Kanghyun Choi, Hye Yoon Lee, Dain Kwon, SunJong Park, Kyuyeun Kim, Noseong Park, Jinho Lee
Abstract: Data-free quantization (DFQ) is a technique that creates a lightweight network from its full-precision counterpart without the original training data, often through a synthetic dataset. Although several DFQ methods have been proposed for vision transformer (ViT) architectures, they fail to achieve efficacy in low-bit settings. Examining the existing methods, we identify that their synthetic data produce misaligned attention maps, while those of the real samples are highly aligned. From the observation of aligned attention, we find that aligning attention maps of synthetic data helps to improve the overall performance of quantized ViTs. Motivated by this finding, we devise \aname, a novel DFQ method designed for ViTs that focuses on inter-head attention similarity. First, we generate synthetic data by aligning head-wise attention responses in relation to spatial query patches. Then, we apply head-wise structural attention distillation to align the attention maps of the quantized network to those of the full-precision teacher. The experimental results show that the proposed method significantly outperforms baselines, setting a new state-of-the-art performance for data-free ViT quantization.
Authors: Thaweerath Phisannupawong, Joshua Julian Damanik, Han-Lim Choi
Abstract: Air traffic trajectory recognition has gained significant interest within the air traffic management community, particularly for fundamental tasks such as classification and clustering. This paper introduces Aircraft Trajectory Segmentation-based Contrastive Coding (ATSCC), a novel self-supervised time series representation learning framework designed to capture semantic information in air traffic trajectory data. The framework leverages the segmentable characteristic of trajectories and ensures consistency within the self-assigned segments. Intensive experiments were conducted on datasets from three different airports, totaling four datasets, comparing the learned representation's performance of downstream classification and clustering with other state-of-the-art representation learning techniques. The results show that ATSCC outperforms these methods by aligning with the labels defined by aeronautical procedures. ATSCC is adaptable to various airport configurations and scalable to incomplete trajectories. This research has expanded upon existing capabilities, achieving these improvements independently without predefined inputs such as airport configurations, maneuvering procedures, or labeled data.
Authors: Sergio Caprioli, Jacopo Foschi, Riccardo Crupi, Alessandro Sabatino
Abstract: Environmental, Social, and Governance (ESG) datasets are frequently plagued by significant data gaps, leading to inconsistencies in ESG ratings due to varying imputation methods. This paper explores the application of established machine learning techniques for imputing missing data in a real-world ESG dataset, emphasizing the quantification of uncertainty through prediction intervals. By employing multiple imputation strategies, this study assesses the robustness of imputation methods and quantifies the uncertainty associated with missing data. The findings highlight the importance of probabilistic machine learning models in providing better understanding of ESG scores, thereby addressing the inherent risks of wrong ratings due to incomplete data. This approach improves imputation practices to enhance the reliability of ESG ratings.
Authors: Zhe Li, Ronghui Xu, Jilin Hu, Zhong Peng, Xi Lu, Chenjuan Guo, Bin Yang
Abstract: Significant wave height (SWH) is a vital metric in marine science, and accurate SWH estimation is crucial for various applications, e.g., marine energy development, fishery, early warning systems for potential risks, etc. Traditional SWH estimation methods that are based on numerical models and physical theories are hindered by computational inefficiencies. Recently, machine learning has emerged as an appealing alternative to improve accuracy and reduce computational time. However, due to limited observational technology and high costs, the scarcity of real-world data restricts the potential of machine learning models. To overcome these limitations, we propose an ocean SWH estimation framework, namely Orca. Specifically, Orca enhances the limited spatio-temporal reasoning abilities of classic LLMs with a novel spatiotemporal aware encoding module. By segmenting the limited buoy observational data temporally, encoding the buoys' locations spatially, and designing prompt templates, Orca capitalizes on the robust generalization ability of LLMs to estimate significant wave height effectively with limited data. Experimental results on the Gulf of Mexico demonstrate that Orca achieves state-of-the-art performance in SWH estimation.
Authors: Joshua Robinson, Rishabh Ranjan, Weihua Hu, Kexin Huang, Jiaqi Han, Alejandro Dobles, Matthias Fey, Jan E. Lenssen, Yiwen Yuan, Zecheng Zhang, Xinwei He, Jure Leskovec
Abstract: We present RelBench, a public benchmark for solving predictive tasks over relational databases with graph neural networks. RelBench provides databases and tasks spanning diverse domains and scales, and is intended to be a foundational infrastructure for future research. We use RelBench to conduct the first comprehensive study of Relational Deep Learning (RDL) (Fey et al., 2024), which combines graph neural network predictive models with (deep) tabular models that extract initial entity-level representations from raw tables. End-to-end learned RDL models fully exploit the predictive signal encoded in primary-foreign key links, marking a significant shift away from the dominant paradigm of manual feature engineering combined with tabular models. To thoroughly evaluate RDL against this prior gold-standard, we conduct an in-depth user study where an experienced data scientist manually engineers features for each task. In this study, RDL learns better models whilst reducing human work needed by more than an order of magnitude. This demonstrates the power of deep learning for solving predictive tasks over relational databases, opening up many new research opportunities enabled by RelBench.
Authors: Vincenzo Marco De Luca, Antonio Longa, Andrea Passerini, Pietro Li\`o
Abstract: Graph Neural Networks (GNNs) have emerged as the predominant paradigm for learning from graph-structured data, offering a wide range of applications from social network analysis to bioinformatics. Despite their versatility, GNNs face challenges such as oversmoothing, lack of generalization and poor interpretability, which hinder their wider adoption and reliability in critical applications. Dropping has emerged as an effective paradigm for reducing noise during training and improving robustness of GNNs. However, existing approaches often rely on random or heuristic-based selection criteria, lacking a principled method to identify and exclude nodes that contribute to noise and over-complexity in the model. In this work, we argue that explainability should be a key indicator of a model's robustness throughout its training phase. To this end, we introduce xAI-Drop, a novel topological-level dropping regularizer that leverages explainability to pinpoint noisy network elements to be excluded from the GNN propagation mechanism. An empirical evaluation on diverse real-world datasets demonstrates that our method outperforms current state-of-the-art dropping approaches in accuracy, effectively reduces over-smoothing, and improves explanation quality.
Authors: Mario Parr\'on Verdasco, Esteban Garc\'ia-Cuesta
Abstract: As artificial intelligence (AI) systems become increasingly integrated into critical decision-making processes, the need for transparent and interpretable models has become paramount. In this article we present a new ruleset creation method based on surrogate decision trees (SRules), designed to improve the interpretability of black-box machine learning models. SRules balances the accuracy, coverage, and interpretability of machine learning models by recursively creating surrogate interpretable decision tree models that approximate the decision boundaries of a complex model. We propose a systematic framework for generating concise and meaningful rules from these surrogate models, allowing stakeholders to understand and trust the AI system's decision-making process. Our approach not only provides interpretable rules, but also quantifies the confidence and coverage of these rules. The proposed model allows to adjust its parameters to counteract the lack of interpretability by precision and coverage by allowing a near perfect fit and high interpretability of some parts of the model . The results show that SRules improves on other state-of-the-art techniques and introduces the possibility of creating highly interpretable specific rules for specific sub-parts of the model.
Authors: Engin Zeydan, Cristian J. Vaca-Rubio, Luis Blanco, Roberto Pereira, Marius Caus, Abdullah Aydeger
Abstract: In this paper, we present an innovative federated learning (FL) approach that utilizes Kolmogorov-Arnold Networks (KANs) for classification tasks. By utilizing the adaptive activation capabilities of KANs in a federated framework, we aim to improve classification capabilities while preserving privacy. The study evaluates the performance of federated KANs (F- KANs) compared to traditional Multi-Layer Perceptrons (MLPs) on classification task. The results show that the F-KANs model significantly outperforms the federated MLP model in terms of accuracy, precision, recall, F1 score and stability, and achieves better performance, paving the way for more efficient and privacy-preserving predictive analytics.
Authors: Javier Abad, Konstantin Donhauser, Francesco Pinto, Fanny Yang
Abstract: The risk of language models unintentionally reproducing copyrighted material from their training data has led to the development of various protective measures. In this paper, we propose model fusion as an effective solution to safeguard against copyright infringement. In particular, we introduce Copyright-Protecting Fusion (CP-Fuse), an algorithm that adaptively combines language models to minimize the reproduction of protected materials. CP-Fuse is inspired by the recently proposed Near-Access Free (NAF) framework and additionally incorporates a desirable balancing property that we demonstrate prevents the reproduction of memorized training data. Our results show that CP-Fuse significantly reduces the memorization of copyrighted content while maintaining high-quality text and code generation. Furthermore, we demonstrate how CP-Fuse can be integrated with other techniques for enhanced protection.
Authors: Liyuan Mao, Haoran Xu, Weinan Zhang, Xianyuan Zhan, Amy Zhang
Abstract: One important property of DIstribution Correction Estimation (DICE) methods is that the solution is the optimal stationary distribution ratio between the optimized and data collection policy. In this work, we show that DICE-based methods can be viewed as a transformation from the behavior distribution to the optimal policy distribution. Based on this, we propose a novel approach, Diffusion-DICE, that directly performs this transformation using diffusion models. We find that the optimal policy's score function can be decomposed into two terms: the behavior policy's score function and the gradient of a guidance term which depends on the optimal distribution ratio. The first term can be obtained from a diffusion model trained on the dataset and we propose an in-sample learning objective to learn the second term. Due to the multi-modality contained in the optimal policy distribution, the transformation in Diffusion-DICE may guide towards those local-optimal modes. We thus generate a few candidate actions and carefully select from them to approach global-optimum. Different from all other diffusion-based offline RL methods, the guide-then-select paradigm in Diffusion-DICE only uses in-sample actions for training and brings minimal error exploitation in the value function. We use a didatic toycase example to show how previous diffusion-based methods fail to generate optimal actions due to leveraging these errors and how Diffusion-DICE successfully avoids that. We then conduct extensive experiments on benchmark datasets to show the strong performance of Diffusion-DICE.
Authors: Chen-Lu Ding, Jiancan Wu, Wei Lin, Shiyang Shen, Xiang Wang, Yancheng Yuan
Abstract: We introduce a novel self-supervised deep clustering approach tailored for unstructured data without requiring prior knowledge of the number of clusters, termed Adaptive Self-supervised Robust Clustering (ASRC). In particular, ASRC adaptively learns the graph structure and edge weights to capture both local and global structural information. The obtained graph enables us to learn clustering-friendly feature representations by an enhanced graph auto-encoder with contrastive learning technique. It further leverages the clustering results adaptively obtained by robust continuous clustering (RCC) to generate prototypes for negative sampling, which can further contribute to promoting consistency among positive pairs and enlarging the gap between positive and negative samples. ASRC obtains the final clustering results by applying RCC to the learned feature representations with their consistent graph structure and edge weights. Extensive experiments conducted on seven benchmark datasets demonstrate the efficacy of ASRC, demonstrating its superior performance over other popular clustering models. Notably, ASRC even outperforms methods that rely on prior knowledge of the number of clusters, highlighting its effectiveness in addressing the challenges of clustering unstructured data.
Authors: Thomas Walker, Alessio Lomuscio
Abstract: Probably Approximately Correct (PAC) bounds are widely used to derive probabilistic guarantees for the generalisation of machine learning models. They highlight the components of the model which contribute to its generalisation capacity. However, current state-of-the-art results are loose in approximating the generalisation capacity of deployed machine learning models. Consequently, while PAC bounds are theoretically useful, their applicability for evaluating a model's generalisation property in a given operational design domain is limited. The underlying classical theory is supported by the idea that bounds can be tightened when the number of test points available to the user to evaluate the model increases. Yet, in the case of neural networks, the number of test points required to obtain bounds of interest is often impractical even for small problems. In this paper, we take the novel approach of using the formal verification of neural systems to inform the evaluation of PAC bounds. Rather than using pointwise information obtained from repeated tests, we use verification results on regions around test points. We show that conditioning existing bounds on verification results leads to a tightening proportional to the underlying probability mass of the verified region.
Authors: Rahul Ghosh, Zac McEachran, Arvind Renganathan, Kelly Lindsay, Somya Sharma, Michael Steinbach, John Nieber, Christopher Duffy, Vipin Kumar
Abstract: We present a knowledge-guided machine learning (KGML) framework for modeling multi-scale processes, and study its performance in the context of streamflow forecasting in hydrology. Specifically, we propose a novel hierarchical recurrent neural architecture that factorizes the system dynamics at multiple temporal scales and captures their interactions. This framework consists of an inverse and a forward model. The inverse model is used to empirically resolve the system's temporal modes from data (physical model simulations, observed data, or a combination of them from the past), and these states are then used in the forward model to predict streamflow. In a hydrological system, these modes can represent different processes, evolving at different temporal scales (e.g., slow: groundwater recharge and baseflow vs. fast: surface runoff due to extreme rainfall). A key advantage of our framework is that once trained, it can incorporate new observations into the model's context (internal state) without expensive optimization approaches (e.g., EnKF) that are traditionally used in physical sciences for data assimilation. Experiments with several river catchments from the NWS NCRFC region show the efficacy of this ML-based data assimilation framework compared to standard baselines, especially for basins that have a long history of observations. Even for basins that have a shorter observation history, we present two orthogonal strategies of training our FHNN framework: (a) using simulation data from imperfect simulations and (b) using observation data from multiple basins to build a global model. We show that both of these strategies (that can be used individually or together) are highly effective in mitigating the lack of training data. The improvement in forecast accuracy is particularly noteworthy for basins where local models perform poorly because of data sparsity.
Authors: Christof Sch\"otz, Alistair White, Maximilian Gelbrecht, Niklas Boers
Abstract: Predicting chaotic dynamical systems is critical in many scientific fields such as weather prediction, but challenging due to the characterizing sensitive dependence on initial conditions. Traditional modeling approaches require extensive domain knowledge, often leading to a shift towards data-driven methods using machine learning. However, existing research provides inconclusive results on which machine learning methods are best suited for predicting chaotic systems. In this paper, we compare different lightweight and heavyweight machine learning architectures using extensive existing databases, as well as a newly introduced one that allows for uncertainty quantification in the benchmark results. We perform hyperparameter tuning based on computational cost and introduce a novel error metric, the cumulative maximum error, which combines several desirable properties of traditional metrics, tailored for chaotic systems. Our results show that well-tuned simple methods, as well as untuned baseline methods, often outperform state-of-the-art deep learning models, but their performance can vary significantly with different experimental setups. These findings underscore the importance of matching prediction methods to data characteristics and available computational resources.
Authors: Feiyang Kang, Yifan Sun, Bingbing Wen, Si Chen, Dawn Song, Rafid Mahmood, Ruoxi Jia
Abstract: To ensure performance on a diverse set of downstream tasks, LLMs are pretrained via data mixtures over different domains. In this work, we demonstrate that the optimal data composition for a fixed compute budget varies depending on the scale of the training data, suggesting that the common practice of empirically determining an optimal composition using small-scale experiments will not yield the optimal data mixtures when scaling up to the final model. To address this challenge, we propose *AutoScale*, an automated tool that finds a compute-optimal data composition for training at any desired target scale. AutoScale first determines the optimal composition at a small scale using a novel bilevel optimization framework, Direct Data Optimization (*DDO*), and then fits a predictor to estimate the optimal composition at larger scales. The predictor's design is inspired by our theoretical analysis of scaling laws related to data composition, which could be of independent interest. In empirical studies with pre-training 774M Decoder-only LMs (GPT-2 Large) on RedPajama dataset, AutoScale decreases validation perplexity at least 25% faster than any baseline with up to 38% speed up compared to without reweighting, achieving the best overall performance across downstream tasks. On pre-training Encoder-only LMs (BERT) with masked language modeling, DDO is shown to decrease loss on all domains while visibly improving average task performance on GLUE benchmark by 8.7% and on large-scale QA dataset (SQuAD) by 5.9% compared with without reweighting. AutoScale speeds up training by up to 28%. Our codes are open-sourced.
Authors: Abhinav Garg, Naman Shukla
Abstract: Time series forecasting in the air cargo industry presents unique challenges due to volatile market dynamics and the significant impact of accurate forecasts on generated revenue. This paper explores a comprehensive approach to demand forecasting at the origin-destination (O\&D) level, focusing on the development and implementation of machine learning models in decision-making for the air cargo industry. We leverage a mixture of experts framework, combining statistical and advanced deep learning models to provide reliable forecasts for cargo demand over a six-month horizon. The results demonstrate that our approach outperforms industry benchmarks, offering actionable insights for cargo capacity allocation and strategic decision-making in the air cargo industry. While this work is applied in the airline industry, the methodology is broadly applicable to any field where forecast-based decision-making in a volatile environment is crucial.
Authors: Kazunori D Yamada
Abstract: In this study, we developed a learning method for constructing a neural network system capable of memorizing data and recalling it without parameter updates. The system we built using this method is called the Appendable Memory system. The Appendable Memory system enables an artificial intelligence (AI) to acquire new knowledge even after deployment. It consists of two AIs: the Memorizer and the Recaller. This system is a key-value store built using neural networks. The Memorizer receives data and stores it in the Appendable Memory vector, which is dynamically updated when the AI acquires new knowledge. Meanwhile, the Recaller retrieves information from the Appendable Memory vector. What we want to teach AI in this study are the operations of memorizing and recalling information. However, traditional machine learning methods make AI learn features inherent in the learning dataset. We demonstrate that the systems we intend to create cannot be realized by current machine learning methods, that is, by merely repeating the input and output learning sequences with AI. Instead, we propose a method to teach AI to learn operations, by completely removing the features contained in the learning dataset. Specifically, we probabilized all the data involved in learning. This measure prevented AI from learning the features of the data. The learning method proposed in the study differs from traditional machine learning methods and provides fundamental approaches for building an AI system that can store information in a finite memory and recall it at a later date.
Authors: Dennis Chemnitz, Maximilian Engel
Abstract: For overparameterized optimization tasks, such as the ones found in modern machine learning, global minima are generally not unique. In order to understand generalization in these settings, it is vital to study to which minimum an optimization algorithm converges. The possibility of having minima that are unstable under the dynamics imposed by the optimization algorithm limits the potential minima that the algorithm can find. In this paper, we characterize the global minima that are dynamically stable/unstable for both deterministic and stochastic gradient descent (SGD). In particular, we introduce a characteristic Lyapunov exponent which depends on the local dynamics around a global minimum and rigorously prove that the sign of this Lyapunov exponent determines whether SGD can accumulate at the respective global minimum.
Authors: Jayesh Singla, Ananye Agarwal, Deepak Pathak
Abstract: Despite extreme sample inefficiency, on-policy reinforcement learning, aka policy gradients, has become a fundamental tool in decision-making problems. With the recent advances in GPU-driven simulation, the ability to collect large amounts of data for RL training has scaled exponentially. However, we show that current RL methods, e.g. PPO, fail to ingest the benefit of parallelized environments beyond a certain point and their performance saturates. To address this, we propose a new on-policy RL algorithm that can effectively leverage large-scale environments by splitting them into chunks and fusing them back together via importance sampling. Our algorithm, termed SAPG, shows significantly higher performance across a variety of challenging environments where vanilla PPO and other strong baselines fail to achieve high performance. Website at https://sapg-rl.github.io/
Authors: Yu Chan, Pin-Yu Lin, Yu-Yun Tseng, Jen-Jee Chen, Yu-Chee Tseng
Abstract: WiFi-based indoor positioning has been extensively studied. A fundamental issue in such solutions is the collection of WiFi fingerprints. However, due to real-world constraints, collecting complete fingerprints at all intended locations is sometimes prohibited. This work considers the WiFi fingerprint inpainting problem. This problem differs from typical image/video inpainting problems in several aspects. Unlike RGB images, WiFi field maps come in any shape, and signal data may follow certain distributions. Therefore, it is difficult to forcefully fit them into a fixed-dimensional matrix, as done with processing images in RGB format. As soon as a map is changed, it also becomes difficult to adapt it to the same model due to scale issues. Furthermore, such models are significantly constrained in situations requiring outward inpainting. Fortunately, the spatial relationships of WiFi signals and the rich information provided among channels offer ample opportunities for this generative model to accomplish inpainting. Therefore, we designed this model to not only retain the characteristic of regression models in generating fingerprints of arbitrary shapes but also to accommodate the observational outcomes from densely deployed APs. This work makes two major contributions. Firstly, we delineate the distinctions between this problem and image inpainting, highlighting potential avenues for research. Secondly, we introduce novel generative inpainting models aimed at capturing both inter-AP and intra-AP correlations while preserving latent information. Additionally, we incorporate a specially designed adversarial discriminator to enhance the quality of inpainting outcomes.
Authors: Guanqiao Qu, Qiyuan Chen, Wei Wei, Zheng Lin, Xianhao Chen, Kaibin Huang
Abstract: On-device large language models (LLMs), referring to running LLMs on edge devices, have raised considerable interest owing to their superior privacy, reduced latency, and bandwidth saving. Nonetheless, the capabilities of on-device LLMs are intrinsically constrained by the limited capacity of edge devices compared to the much more powerful cloud centers. To bridge the gap between cloud-based and on-device AI, mobile edge intelligence (MEI) presents a viable solution to this problem by provisioning AI capabilities within the edge of mobile networks with improved privacy and latency relative to cloud computing. MEI sits between on-device AI and cloud-based AI, featuring wireless communications and more powerful computing resources than end devices. This article provides a contemporary survey on harnessing MEI for LLMs. We first cover the preliminaries of LLMs, starting with LLMs and MEI, followed by resource-efficient LLM techniques. We then illustrate several killer applications to demonstrate the need for deploying LLMs at the network edge and present an architectural overview of MEI for LLMs (MEI4LLM). Subsequently, we delve into various aspects of MEI4LLM, extensively covering edge LLM caching and delivery, edge LLM training, and edge LLM inference. Finally, we identify future research opportunities. We aim to inspire researchers in the field to leverage mobile edge computing to facilitate LLM deployment in close proximity to users, thereby unleashing the potential of LLMs across various privacy- and delay-sensitive applications.
Authors: Alan J. X. Guo, Mengyi Wei, Yufan Dai, Yali Wei, Pengchen Zhang
Abstract: The insertion, deletion, substitution (IDS) correcting code has garnered increased attention due to significant advancements in DNA storage that emerged recently. Despite this, the pursuit of optimal solutions in IDS-correcting codes remains an open challenge, drawing interest from both theoretical and engineering perspectives. This work introduces a pioneering approach named THEA-code. The proposed method follows a heuristic idea of employing an end-to-end autoencoder for the integrated encoding and decoding processes. To address the challenges associated with deploying an autoencoder as an IDS-correcting code, we propose innovative techniques, including the differentiable IDS channel, the entropy constraint on the codeword, and the auxiliary reconstruction of the source sequence. These strategies contribute to the successful convergence of the autoencoder, resulting in a deep learning-based IDS-correcting code with commendable performance. Notably, THEA-Code represents the first instance of a deep learning-based code that is independent of conventional coding frameworks in the IDS-correcting domain. Comprehensive experiments, including an ablation study, provide a detailed analysis and affirm the effectiveness of THEA-Code.
Authors: Jingjing Xu, Wei Zhou, Zijian Yang, Eugen Beck, Ralf Schlueter
Abstract: Varying-size models are often required to deploy ASR systems under different hardware and/or application constraints such as memory and latency. To avoid redundant training and optimization efforts for individual models of different sizes, we present the dynamic encoder size approach, which jointly trains multiple performant models within one supernet from scratch. These subnets of various sizes are layer-wise pruned from the supernet, and thus, enjoy full parameter sharing. By combining score-based pruning with supernet training, we propose two novel methods, Simple-Top-k and Iterative-Zero-Out, to automatically select the best-performing subnets in a data-driven manner, avoiding resource-intensive search efforts. Our experiments using CTC on both Librispeech and TED-LIUM-v2 corpora show that our methods can achieve on-par performance as individually trained models of each size category. Also, our approach consistently brings small performance improvements for the full-size supernet.
Authors: Parastoo Semnani, Mihail Bogojeski, Florian Bley, Zizheng Zhang, Qiong Wu, Thomas Kneib, Jan Herrmann, Christoph Weisser, Florina Patcas, Klaus-Robert M\"uller
Abstract: The successful application of machine learning (ML) in catalyst design relies on high-quality and diverse data to ensure effective generalization to novel compositions, thereby aiding in catalyst discovery. However, due to complex interactions, catalyst design has long relied on trial-and-error, a costly and labor-intensive process leading to scarce data that is heavily biased towards undesired, low-yield catalysts. Despite the rise of ML in this field, most efforts have not focused on dealing with the challenges presented by such experimental data. To address these challenges, we introduce a robust machine learning and explainable AI (XAI) framework to accurately classify the catalytic yield of various compositions and identify the contributions of individual components. This framework combines a series of ML practices designed to handle the scarcity and imbalance of catalyst data. We apply the framework to classify the yield of various catalyst compositions in oxidative methane coupling, and use it to evaluate the performance of a range of ML models: tree-based models, logistic regression, support vector machines, and neural networks. These experiments demonstrate that the methods used in our framework lead to a significant improvement in the performance of all but one of the evaluated models. Additionally, the decision-making process of each ML model is analyzed by identifying the most important features for predicting catalyst performance using XAI methods. Our analysis found that XAI methods, providing class-aware explanations, such as Layer-wise Relevance Propagation, identified key components that contribute specifically to high-yield catalysts. These findings align with chemical intuition and existing literature, reinforcing their validity. We believe that such insights can assist chemists in the development and identification of novel catalysts with superior performance.
Authors: Xin Ma, Mingyue Li, Xuguang Liu
Abstract: Using 286 research papers collected from Web of Science, ScienceDirect, SpringerLink, arXiv, and Google Scholar databases, a systematic review methodology was adopted to review and summarize the current challenges and potential future developments in data, algorithms, and evaluation aspects of RSs. It was found that RSs involve five major research topics, namely algorithmic improvement, domain applications, user behavior & cognition, data processing & modeling, and social impact & ethics. Collaborative filtering and hybrid recommendation techniques are mainstream. The performance of RSs is jointly limited by four types of eight data issues, two types of twelve algorithmic issues, and two evaluation issues. Notably, data-related issues such as cold start, data sparsity, and data poisoning, algorithmic issues like interest drift, device-cloud collaboration, non-causal driven, and multitask conflicts, along with evaluation issues such as offline data leakage and multi-objective balancing, have prominent impacts. Fusing physiological signals for multimodal modeling, defending against data poisoning through user information behavior, evaluating generative recommendations via social experiments, fine-tuning pre-trained large models to schedule device-cloud resource, enhancing causal inference with deep reinforcement learning, training multi-task models based on probability distributions, using cross-temporal dataset partitioning, and evaluating recommendation objectives across the full lifecycle are feasible solutions to address the aforementioned prominent challenges and unlock the power and value of RSs.The collected literature is mainly based on major international databases, and future research will further expand upon it.
Authors: Shun Ito, Hisashi Kashima
Abstract: Crowdsourcing is an easy, cheap, and fast way to perform large scale quality assessment; however, human judgments are often influenced by cognitive biases, which lowers their credibility. In this study, we focus on cognitive biases associated with a multi-criteria assessment in crowdsourcing; crowdworkers who rate targets with multiple different criteria simultaneously may provide biased responses due to prominence of some criteria or global impressions of the evaluation targets. To identify and mitigate such biases, we first create evaluation datasets using crowdsourcing and investigate the effect of inter-criteria cognitive biases on crowdworker responses. Then, we propose two specific model structures for Bayesian opinion aggregation models that consider inter-criteria relations. Our experiments show that incorporating our proposed structures into the aggregation model is effective to reduce the cognitive biases and help obtain more accurate aggregation results.
Authors: Anirudh Ajith, Mengzhou Xia, Alexis Chevalier, Tanya Goyal, Danqi Chen, Tianyu Gao
Abstract: Literature search questions, such as "where can I find research on the evaluation of consistency in generated summaries?" pose significant challenges for modern search engines and retrieval systems. These questions often require a deep understanding of research concepts and the ability to reason over entire articles. In this work, we introduce LitSearch, a retrieval benchmark comprising 597 realistic literature search queries about recent ML and NLP papers. LitSearch is constructed using a combination of (1) questions generated by GPT-4 based on paragraphs containing inline citations from research papers and (2) questions about recently published papers, manually written by their authors. All LitSearch questions were manually examined or edited by experts to ensure high quality. We extensively benchmark state-of-the-art retrieval models and also evaluate two LLM-based reranking pipelines. We find a significant performance gap between BM25 and state-of-the-art dense retrievers, with a 24.8% difference in absolute recall@5. The LLM-based reranking strategies further improve the best-performing dense retriever by 4.4%. Additionally, commercial search engines and research tools like Google Search perform poorly on LitSearch, lagging behind the best dense retriever by 32 points. Taken together, these results show that LitSearch is an informative new testbed for retrieval systems while catering to a real-world use case.
Authors: Haoran Zhang, Aparna Balagopalan, Nassim Oufattole, Hyewon Jeong, Yan Wu, Jiacheng Zhu, Marzyeh Ghassemi
Abstract: Large repositories of image-caption pairs are essential for the development of vision-language models. However, these datasets are often extracted from noisy data scraped from the web, and contain many mislabeled examples. In order to improve the reliability of downstream models, it is important to identify and filter images with incorrect captions. However, beyond filtering based on image-caption embedding similarity, no prior works have proposed other methods to filter noisy multimodal data, or concretely assessed the impact of noisy captioning data on downstream training. In this work, we propose LEMoN, a method to automatically identify label errors in multimodal datasets. Our method leverages the multimodal neighborhood of image-caption pairs in the latent space of contrastively pretrained multimodal models. We find that our method outperforms the baselines in label error identification, and that training on datasets filtered using our method improves downstream classification and captioning performance.
Authors: Letian Xu, Jiabei Liu, Haopeng Zhao, Tianyao Zheng, Tongzhou Jiang, Lipeng Liu
Abstract: This paper explores the method of achieving autonomous navigation of unmanned vehicles through Deep Reinforcement Learning (DRL). The focus is on using the Deep Deterministic Policy Gradient (DDPG) algorithm to address issues in high-dimensional continuous action spaces. The paper details the model of a Ackermann robot and the structure and application of the DDPG algorithm. Experiments were conducted in a simulation environment to verify the feasibility of the improved algorithm. The results demonstrate that the DDPG algorithm outperforms traditional Deep Q-Network (DQN) and Double Deep Q-Network (DDQN) algorithms in path planning tasks.
Authors: Frederik Hoppe, Felix Krahmer, Claudio Mayrink Verdun, Marion Menzel, Holger Rauhut
Abstract: One of the most promising solutions for uncertainty quantification in high-dimensional statistics is the debiased LASSO that relies on unconstrained $\ell_1$-minimization. The initial works focused on real Gaussian designs as a toy model for this problem. However, in medical imaging applications, such as compressive sensing for MRI, the measurement system is represented by a (subsampled) complex Fourier matrix. The purpose of this work is to extend the method to the MRI case in order to construct confidence intervals for each pixel of an MR image. We show that a sufficient amount of data is $n \gtrsim \max\{ s_0\log^2 s_0\log p, s_0 \log^2 p \}$.
Authors: Ke Lin, Yasir Glani, Ping Luo
Abstract: Secure multi-party computation (MPC) facilitates privacy-preserving computation between multiple parties without leaking private information. While most secure deep learning techniques utilize MPC operations to achieve feasible privacy-preserving machine learning on downstream tasks, the overhead of the computation and communication still hampers their practical application. This work proposes a low-latency secret-sharing-based MPC design that reduces unnecessary communication rounds during the execution of MPC protocols. We also present a method for improving the computation of commonly used nonlinear functions in deep learning by integrating multivariate multiplication and coalescing different packets into one to maximize network utilization. Our experimental results indicate that our method is effective in a variety of settings, with a speedup in communication latency of $10\sim20\%$.
Authors: Chris Rijsdijk, Mike van de Wijnckel, Tiedo Tinga
Abstract: Maintenance decisions range from the simple detection of faults to ultimately predicting future failures and solving the problem. These traditionally human decisions are nowadays increasingly supported by data and the ultimate aim is to make them autonomous. This paper explores the challenges encountered in data driven maintenance, and proposes to consider four aspects in a maturity framework: data / decision maturity, the translation from the real world to data, the computability of decisions (using models) and the causality in the obtained relations. After a discussion of the theoretical concepts involved, the exploration continues by considering a practical fault detection and identification problem. Two approaches, i.e. experience based and model based, are compared and discussed in terms of the four aspects in the maturity framework. It is observed that both approaches yield the same decisions, but still differ in the assignment of causality. This confirms that a maturity assessment not only concerns the type of decision, but should also include the other proposed aspects.
Authors: Baao Xie, Qiuyu Chen, Yunnan Wang, Zequn Zhang, Xin Jin, Wenjun Zeng
Abstract: Disentangled representation learning (DRL) aims to identify and decompose underlying factors behind observations, thus facilitating data perception and generation. However, current DRL approaches often rely on the unrealistic assumption that semantic factors are statistically independent. In reality, these factors may exhibit correlations, which off-the-shelf solutions have yet to properly address. To tackle this challenge, we introduce a bidirectional weighted graph-based framework, to learn factorized attributes and their interrelations within complex data. Specifically, we propose a $\beta$-VAE based module to extract factors as the initial nodes of the graph, and leverage the multimodal large language model (MLLM) to discover and rank latent correlations, thereby updating the weighted edges. By integrating these complementary modules, our model successfully achieves fine-grained, practical and unsupervised disentanglement. Experiments demonstrate our method's superior performance in disentanglement and reconstruction. Furthermore, the model inherits enhanced interpretability and generalizability from MLLMs.
Authors: David Huergo, Mart\'in de Frutos, Eduardo Jan\'e, Oscar A. Marino, Gonzalo Rubio, Esteban Ferrer
Abstract: We present a novel approach to automate and optimize anisotropic p-adaptation in high-order h/p solvers using Reinforcement Learning (RL). The dynamic RL adaptation uses the evolving solution to adjust the high-order polynomials. We develop an offline training approach, decoupled from the main solver, which shows minimal overcost when performing simulations. In addition, we derive a RL-based error estimation approach that enables the quantification of local discretization errors. The proposed methodology is agnostic to both the computational mesh and the partial differential equation being solved. The application of RL to mesh adaptation offers several benefits. It enables automated, adaptive mesh refinement, reducing the need for manual intervention. It optimizes computational resources by dynamically allocating high-order polynomials where necessary and minimizing refinement in stable regions. This leads to computational cost savings while maintaining solution accuracy. Furthermore, RL allows for the exploration of unconventional mesh adaptations, potentially enhancing the accuracy and robustness of simulations. This work extends our original research, offering a more robust, reproducible, and generalizable approach applicable to complex three-dimensional problems. We provide validation for laminar and turbulent cases: circular cylinders, Taylor Green Vortex and a 10MW wind turbine to illustrate the flexibility of the proposed approach.
Authors: Deep Chatterjee, Ethan Marx, William Benoit, Ravi Kumar, Malina Desai, Ekaterina Govorkova, Alec Gunny, Eric Moreno, Rafia Omer, Ryan Raikman, Muhammed Saleem, Shrey Aggarwal, Michael W. Coughlin, Philip Harris, Erik Katsavounidis
Abstract: We report a gravitational-wave parameter estimation algorithm, AMPLFI, based on likelihood-free inference using normalizing flows. The focus of AMPLFI is to perform real-time parameter estimation for candidates detected by machine-learning based compact binary coalescence search, Aframe. We present details of our algorithm and optimizations done related to data-loading and pre-processing on accelerated hardware. We train our model using binary black-hole (BBH) simulations on real LIGO-Virgo detector noise. Our model has $\sim 6$ million trainable parameters with training times $\lesssim 24$ hours. Based on online deployment on a mock data stream of LIGO-Virgo data, Aframe + AMPLFI is able to pick up BBH candidates and infer parameters for real-time alerts from data acquisition with a net latency of $\sim 6$s.
Authors: Evan L. Ray, Yijin Wang, Russell D. Wolfinger, Nicholas G. Reich
Abstract: Over the last ten years, the US Centers for Disease Control and Prevention (CDC) has organized an annual influenza forecasting challenge with the motivation that accurate probabilistic forecasts could improve situational awareness and yield more effective public health actions. Starting with the 2021/22 influenza season, the forecasting targets for this challenge have been based on hospital admissions reported in the CDC's National Healthcare Safety Network (NHSN) surveillance system. Reporting of influenza hospital admissions through NHSN began within the last few years, and as such only a limited amount of historical data are available for this signal. To produce forecasts in the presence of limited data for the target surveillance system, we augmented these data with two signals that have a longer historical record: 1) ILI+, which estimates the proportion of outpatient doctor visits where the patient has influenza; and 2) rates of laboratory-confirmed influenza hospitalizations at a selected set of healthcare facilities. Our model, Flusion, is an ensemble that combines gradient boosting quantile regression models with a Bayesian autoregressive model. The gradient boosting models were trained on all three data signals, while the autoregressive model was trained on only the target signal; all models were trained jointly on data for multiple locations. Flusion was the top-performing model in the CDC's influenza prediction challenge for the 2023/24 season. In this article we investigate the factors contributing to Flusion's success, and we find that its strong performance was primarily driven by the use of a gradient boosting model that was trained jointly on data from multiple surveillance signals and locations. These results indicate the value of sharing information across locations and surveillance signals, especially when doing so adds to the pool of available training data.
Authors: Jialin Song, Jonathan Raiman, Bryan Catanzaro
Abstract: Large Language Models (LLMs) show promise in code generation tasks. However, their code-writing abilities are often limited in scope: while they can successfully implement simple functions, they struggle with more complex tasks. A fundamental difference with how an LLM writes code, compared to a human programmer, is that it cannot consistently spot and fix bugs. Debugging is a crucial skill for programmers and it enables iterative code refinement towards a correct implementation. In this work, we propose a novel algorithm to enable LLMs to debug their code via self-reflection and search where a model attempts to identify its previous mistakes. Our key contributions are 1) a best-first tree search algorithm with self-reflections (BESTER) that achieves state-of-the-art Pass@1 in three code generation benchmarks. BESTER maintains its superiority when we measure pass rates taking into account additional inference costs incurred by tree search. 2) A novel interpretability study on what self-reflections attend to in buggy programs and how they impact bug fixes, which provides a deeper understanding of the debugging process. 3) An extensive study on when self-reflections are effective in finding bugs.
Authors: Nikolai Schapin, Carles Navarro, Albert Bou, Gianni De Fabritiis
Abstract: Binding affinity optimization is crucial in early-stage drug discovery. While numerous machine learning methods exist for predicting ligand potency, their comparative efficacy remains unclear. This study evaluates the performance of classical tree-based models and advanced neural networks in protein-ligand binding affinity prediction. Our comprehensive benchmarking encompasses 2D models utilizing ligand-only RDKit embeddings and Large Language Model (LLM) ligand representations, as well as 3D neural networks incorporating bound protein-ligand conformations. We assess these models across multiple standard datasets, examining various predictive scenarios including classification, ranking, regression, and active learning. Results indicate that simpler models can surpass more complex ones in specific tasks, while 3D models leveraging structural information become increasingly competitive with larger training datasets containing compounds with labelled affinity data against multiple targets. Pre-trained 3D models, by incorporating protein pocket environments, demonstrate significant advantages in data-scarce scenarios for specific binding pockets. Additionally, LLM pretraining on 2D ligand data enhances complex model performance, providing versatile embeddings that outperform traditional RDKit features in computational efficiency. Finally, we show that combining 2D and 3D model strengths improves active learning outcomes beyond current state-of-the-art approaches. These findings offer valuable insights for optimizing machine learning strategies in drug discovery pipelines.
Authors: Xiao-Xuan Chen, Pin Zhang, Hai-Sui Yu, Zhen-Yu Yin, Brian Sheil
Abstract: Cavity expansion is a canonical problem in geotechnics, which can be described by partial differential equations (PDEs) and ordinary differential equations (ODEs). This study explores the potential of using a new solver, a physics-informed neural network (PINN), to calculate the stress field in an expanded cavity in the elastic and elasto-plastic regimes. Whilst PINNs have emerged as an effective universal function approximator for deriving the solutions of a wide range of governing PDEs/ODEs, their ability to solve elasto-plastic problems remains uncertain. A novel parsimonious loss function is first proposed to balance the simplicity and accuracy of PINN. The proposed method is applied to diverse material behaviours in the cavity expansion problem including isotropic, anisotropic elastic media, and elastic-perfectly plastic media with Tresca and Mohr-Coulomb yield criteria. The results indicate that the use of a parsimonious prior information-based loss function is highly beneficial to deriving the approximate solutions of complex PDEs with high accuracy. The present method allows for accurate derivation of solutions for both elastic and plastic mechanical responses of an expanded cavity. It also provides insights into how PINNs can be further advanced to solve more complex problems in geotechnical practice.
Authors: Brandon N. Benton, Grant Buster, Pavlo Pinchuk, Andrew Glaws, Ryan N. King, Galen Maclaurin, Ilya Chernyakhovskiy
Abstract: With an increasing share of the electricity grid relying on wind to provide generating capacity and energy, there is an expanding global need for historically accurate high-resolution wind data. Conventional downscaling methods for generating these data have a high computational burden and require extensive tuning for historical accuracy. In this work, we present a novel deep learning-based spatiotemporal downscaling method, using generative adversarial networks (GANs), for generating historically accurate high-resolution wind resource data from the European Centre for Medium-Range Weather Forecasting Reanalysis version 5 data (ERA5). We achieve results comparable in historical accuracy and spatiotemporal variability to conventional downscaling by training a GAN model with ERA5 low-resolution input and high-resolution targets from the Wind Integration National Dataset, while reducing computational costs over dynamical downscaling by two orders of magnitude. Spatiotemporal cross-validation shows low error and high correlations with observations and excellent agreement with holdout data across distributions of physical metrics. We apply this approach to downscale 30-km hourly ERA5 data to 2-km 5-minute wind data for January 2000 through December 2023 at multiple hub heights over Eastern Europe. Uncertainty is estimated over the period with observational data by additionally downscaling the members of the European Centre for Medium-Range Weather Forecasting Ensemble of Data Assimilations. Comparisons against observational data from the Meteorological Assimilation Data Ingest System and multiple wind farms show comparable performance to the CONUS validation. This 24-year data record is the first member of the super resolution for renewable energy resource data with wind from reanalysis data dataset (Sup3rWind).
Authors: Srinidhi Hegde, Kaur Kullman, Thomas Grubb, Leslie Lait, Stephen Guimond, Matthias Zwicker
Abstract: Exploring scientific datasets with billions of samples in real-time visualization presents a challenge - balancing high-fidelity rendering with speed. This work introduces a novel renderer - Neural Accelerated Renderer (NAR), that uses the neural deferred rendering framework to visualize large-scale scientific point cloud data. NAR augments a real-time point cloud rendering pipeline with high-quality neural post-processing, making the approach ideal for interactive visualization at scale. Specifically, we train a neural network to learn the point cloud geometry from a high-performance multi-stream rasterizer and capture the desired postprocessing effects from a conventional high-quality renderer. We demonstrate the effectiveness of NAR by visualizing complex multidimensional Lagrangian flow fields and photometric scans of a large terrain and compare the renderings against the state-of-the-art high-quality renderers. Through extensive evaluation, we demonstrate that NAR prioritizes speed and scalability while retaining high visual fidelity. We achieve competitive frame rates of $>$ 126 fps for interactive rendering of $>$ 350M points (i.e., an effective throughput of $>$ 44 billion points per second) using $\sim$12 GB of memory on RTX 2080 Ti GPU. Furthermore, we show that NAR is generalizable across different point clouds with similar visualization needs and the desired post-processing effects could be obtained with substantial high quality even at lower resolutions of the original point cloud, further reducing the memory requirements.
Authors: Ahmed Bensaoud, Jugal Kalita, Mahmoud Bensaoud
Abstract: The problem of malicious software (malware) detection and classification is a complex task, and there is no perfect approach. There is still a lot of work to be done. Unlike most other research areas, standard benchmarks are difficult to find for malware detection. This paper aims to investigate recent advances in malware detection on MacOS, Windows, iOS, Android, and Linux using deep learning (DL) by investigating DL in text and image classification, the use of pre-trained and multi-task learning models for malware detection approaches to obtain high accuracy and which the best approach if we have a standard benchmark dataset. We discuss the issues and the challenges in malware detection using DL classifiers by reviewing the effectiveness of these DL classifiers and their inability to explain their decisions and actions to DL developers presenting the need to use Explainable Machine Learning (XAI) or Interpretable Machine Learning (IML) programs. Additionally, we discuss the impact of adversarial attacks on deep learning models, negatively affecting their generalization capabilities and resulting in poor performance on unseen data. We believe there is a need to train and test the effectiveness and efficiency of the current state-of-the-art deep learning models on different malware datasets. We examine eight popular DL approaches on various datasets. This survey will help researchers develop a general understanding of malware recognition using deep learning.
Authors: Leonard Schulz, J\"urgen Vollmer, Miguel D. Mahecha, Karin Mora
Abstract: Understanding the dynamics of the land-atmosphere exchange of CO$_2$ is key to advance our predictive capacities of the coupled climate-carbon feedback system. In essence, the net vegetation flux is the difference of the uptake of CO$_2$ via photosynthesis and the release of CO$_2$ via respiration, while the system is driven by periodic processes at different time-scales. The complexity of the underlying dynamics poses challenges to classical decomposition methods focused on maximizing data variance, such as singular spectrum analysis. Here, we explore whether nonlinear data-driven methods can better separate periodic patterns and their harmonics from noise and stochastic variability. We find that Nonlinear Laplacian Spectral Analysis (NLSA) outperforms the linear method and detects multiple relevant harmonics. However, these harmonics are not detected in the presence of substantial measurement irregularities. In summary, the NLSA approach can be used to both extract the seasonal cycle more accurately than linear methods, but likewise detect irregular signals resulting from irregular land-atmosphere interactions or measurement failures. Improving the detection capabilities of time-series decomposition is essential for improving land-atmosphere interactions models that should operate accurately on any time scale.
Authors: Tongyue Shi, Jun Ma, Zihan Yu, Haowei Xu, Minqi Xiong, Meirong Xiao, Yilin Li, Huiying Zhao, Guilan Kong
Abstract: With the rapid development of artificial intelligence (AI), large language models (LLMs) have shown strong capabilities in natural language understanding, reasoning, and generation, attracting amounts of research interest in applying LLMs to health and medicine. Critical care medicine (CCM) provides diagnosis and treatment for critically ill patients who often require intensive monitoring and interventions in intensive care units (ICUs). Can LLMs be applied to CCM? Are LLMs just like stochastic parrots or ICU experts in assisting clinical decision-making? This scoping review aims to provide a panoramic portrait of the application of LLMs in CCM. Literature in seven databases, including PubMed, Embase, Scopus, Web of Science, CINAHL, IEEE Xplore, and ACM Digital Library, were searched from January 1, 2019, to June 10, 2024. Peer-reviewed journal and conference articles that discussed the application of LLMs in critical care settings were included. From an initial 619 articles, 24 were selected for final review. This review grouped applications of LLMs in CCM into three categories: clinical decision support, medical documentation and reporting, and medical education and doctor-patient communication. LLMs have advantages in handling unstructured data and do not require manual feature engineering. Meanwhile, applying LLMs to CCM faces challenges, including hallucinations, poor interpretability, bias and alignment challenges, and privacy and ethics issues. Future research should enhance model reliability and interpretability, integrate up-to-date medical knowledge, and strengthen privacy and ethical guidelines. As LLMs evolve, they could become key tools in CCM to help improve patient outcomes and optimize healthcare delivery. This study is the first review of LLMs in CCM, aiding researchers, clinicians, and policymakers to understand the current status and future potentials of LLMs in CCM.
Authors: Till Speicher, Mohammad Aflah Khan, Qinyuan Wu, Vedant Nanda, Soumi Das, Bishwamittra Ghosh, Krishna P. Gummadi, Evimaria Terzi
Abstract: Understanding whether and to what extent large language models (LLMs) have memorised training data has important implications for the reliability of their output and the privacy of their training data. In order to cleanly measure and disentangle memorisation from other phenomena (e.g. in-context learning), we create an experimental framework that is based on repeatedly exposing LLMs to random strings. Our framework allows us to better understand the dynamics, i.e., the behaviour of the model, when repeatedly exposing it to random strings. Using our framework, we make several striking observations: (a) we find consistent phases of the dynamics across families of models (Pythia, Phi and Llama2), (b) we identify factors that make some strings easier to memorise than others, and (c) we identify the role of local prefixes and global context in memorisation. We also show that sequential exposition to different random strings has a significant effect on memorisation. Our results, often surprising, have significant downstream implications in the study and usage of LLMs.
Authors: Riyansha Singh (IIT Kanpur, India), Parinita Nema (IISER Bhopal, India), Vinod K Kurmi (IISER Bhopal, India)
Abstract: In machine learning applications, gradual data ingress is common, especially in audio processing where incremental learning is vital for real-time analytics. Few-shot class-incremental learning addresses challenges arising from limited incoming data. Existing methods often integrate additional trainable components or rely on a fixed embedding extractor post-training on base sessions to mitigate concerns related to catastrophic forgetting and the dangers of model overfitting. However, using cross-entropy loss alone during base session training is suboptimal for audio data. To address this, we propose incorporating supervised contrastive learning to refine the representation space, enhancing discriminative power and leading to better generalization since it facilitates seamless integration of incremental classes, upon arrival. Experimental results on NSynth and LibriSpeech datasets with 100 classes, as well as ESC dataset with 50 and 10 classes, demonstrate state-of-the-art performance.
Authors: Zhenyuan Yuan, Thinh T. Doan
Abstract: We consider the problem of Bayesian regression with trustworthy uncertainty quantification. We define that the uncertainty quantification is trustworthy if the ground truth can be captured by intervals dependent on the predictive distributions with a pre-specified probability. Furthermore, we propose, Trust-Bayes, a novel optimization framework for Bayesian meta learning which is cognizant of trustworthy uncertainty quantification without explicit assumptions on the prior model/distribution of the functions. We characterize the lower bounds of the probabilities of the ground truth being captured by the specified intervals and analyze the sample complexity with respect to the feasible probability for trustworthy uncertainty quantification. Monte Carlo simulation of a case study using Gaussian process regression is conducted for verification and comparison with the Meta-prior algorithm.
Authors: Samuel Schmidgall, Joseph Cho, Cyril Zakka, William Hiesinger
Abstract: Surgery requires comprehensive medical knowledge, visual assessment skills, and procedural expertise. While recent surgical AI models have focused on solving task-specific problems, there is a need for general-purpose systems that can understand surgical scenes and interact through natural language. This paper introduces GP-VLS, a general-purpose vision language model for surgery that integrates medical and surgical knowledge with visual scene understanding. For comprehensively evaluating general-purpose surgical models, we propose SurgiQual, which evaluates across medical and surgical knowledge benchmarks as well as surgical vision-language questions. To train GP-VLS, we develop six new datasets spanning medical knowledge, surgical textbooks, and vision-language pairs for tasks like phase recognition and tool identification. We show that GP-VLS significantly outperforms existing open- and closed-source models on surgical vision-language tasks, with 8-21% improvements in accuracy across SurgiQual benchmarks. GP-VLS also demonstrates strong performance on medical and surgical knowledge tests compared to open-source alternatives. Overall, GP-VLS provides an open-source foundation for developing AI assistants to support surgeons across a wide range of tasks and scenarios.
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: Pouya Shaeri, Ali Katanforoush
Abstract: Micro-blogs and cyber-space social networks are the main communication mediums to receive and share news nowadays. As a side effect, however, the networks can disseminate fake news that harms individuals and the society. Several methods have been developed to detect fake news, but the majority require large sets of manually labeled data to attain the application-level accuracy. Due to the strict privacy policies, the required data are often inaccessible or limited to some specific topics. On the other side, quite diverse and abundant unlabeled data on social media suggests that with a few labeled data, the problem of detecting fake news could be tackled via semi-supervised learning. Here, we propose a semi-supervised self-learning method in which a sentiment analysis is acquired by some state-of-the-art pretrained models. Our learning model is trained in a semi-supervised fashion and incorporates LSTM with self-attention layers. We benchmark our model on a dataset with 20,000 news content along with their feedback, which shows better performance in precision, recall, and measures compared to competitive methods in fake news detection.
Authors: Santosh V. Patapati
Abstract: Major Depressive Disorder (MDD) is a pervasive mental health condition that affects 300 million people worldwide. This work presents a novel, BiLSTM-based tri-modal model-level fusion architecture for the binary classification of depression from clinical interview recordings. The proposed architecture incorporates Mel Frequency Cepstral Coefficients, Facial Action Units, and uses a two-shot learning based GPT-4 model to process text data. This is the first work to incorporate large language models into a multi-modal architecture for this task. It achieves impressive results on the DAIC-WOZ AVEC 2016 Challenge cross-validation split and Leave-One-Subject-Out cross-validation split, surpassing all baseline models and multiple state-of-the-art models. In Leave-One-Subject-Out testing, it achieves an accuracy of 91.01%, an F1-Score of 85.95%, a precision of 80%, and a recall of 92.86%.
Authors: Cheng Shi, Liming Pan, Ivan Dokmani\'c
Abstract: A central question in deep learning is how deep neural networks (DNNs) learn features. DNN layers progressively collapse data into a regular low-dimensional geometry. This collective effect of non-linearity, noise, learning rate, width, depth, and numerous other parameters, has eluded first-principles theories which are built from microscopic neuronal dynamics. Here we present a noise-non-linearity phase diagram that highlights where shallow or deep layers learn features more effectively. We then propose a macroscopic mechanical theory of feature learning that accurately reproduces this phase diagram, offering a clear intuition for why and how some DNNs are ``lazy'' and some are ``active'', and relating the distribution of feature learning over layers with test accuracy.
Authors: Mengmeng Wu, Zhihong Liu, Xiang Li, Ruoxi Jia, Xiangyu Chang
Abstract: As data plays an increasingly pivotal role in decision-making, the emergence of data markets underscores the growing importance of data valuation. Within the machine learning landscape, Data Shapley stands out as a widely embraced method for data valuation. However, a limitation of Data Shapley is its assumption of a fixed dataset, contrasting with the dynamic nature of real-world applications where data constantly evolves and expands. This paper establishes the relationship between Data Shapley and infinite-order U-statistics and addresses this limitation by quantifying the uncertainty of Data Shapley with changes in data distribution from the perspective of U-statistics. We make statistical inferences on data valuation to obtain confidence intervals for the estimations. We construct two different algorithms to estimate this uncertainty and provide recommendations for their applicable situations. We also conduct a series of experiments on various datasets to verify asymptotic normality and propose a practical trading scenario enabled by this method.
Authors: Nagur Shareef Shaik, Teja Krishna Cherukuri, Vince D. Calhoun, Dong Hye Ye
Abstract: Schizophrenia (SZ) is a severe brain disorder marked by diverse cognitive impairments, abnormalities in brain structure, function, and genetic factors. Its complex symptoms and overlap with other psychiatric conditions challenge traditional diagnostic methods, necessitating advanced systems to improve precision. Existing research studies have mostly focused on imaging data, such as structural and functional MRI, for SZ diagnosis. There has been less focus on the integration of genomic features despite their potential in identifying heritable SZ traits. In this study, we introduce a Multi-modal Imaging Genomics Transformer (MIGTrans), that attentively integrates genomics with structural and functional imaging data to capture SZ-related neuroanatomical and connectome abnormalities. MIGTrans demonstrated improved SZ classification performance with an accuracy of 86.05% (+/- 0.02), offering clear interpretations and identifying significant genomic locations and brain morphological/connectivity patterns associated with SZ.
Authors: Feijie Wu, Xingchen Wang, Yaqing Wang, Tianci Liu, Lu Su, Jing Gao
Abstract: In federated learning (FL), accommodating clients' varied computational capacities poses a challenge, often limiting the participation of those with constrained resources in global model training. To address this issue, the concept of model heterogeneity through submodel extraction has emerged, offering a tailored solution that aligns the model's complexity with each client's computational capacity. In this work, we propose Federated Importance-Aware Submodel Extraction (FIARSE), a novel approach that dynamically adjusts submodels based on the importance of model parameters, thereby overcoming the limitations of previous static and dynamic submodel extraction methods. Compared to existing works, the proposed method offers a theoretical foundation for the submodel extraction and eliminates the need for additional information beyond the model parameters themselves to determine parameter importance, significantly reducing the overhead on clients. Extensive experiments are conducted on various datasets to showcase superior performance of the proposed FIARSE.
Authors: Shengboy You, Andrey Romanov, Philipp Pelz
Abstract: Three-dimensional atomic resolution imaging using transmission electron microscopes is a unique capability that requires challenging experiments. Linear electron tomography methods are limited by the missing wedge effect, requiring a high tilt range. Multislice ptychography can achieve deep sub-{\AA}ngstrom resolution in the transverse direction, but the depth resolution is limited to 2 to 3 nanometers. In this paper, we propose and demonstrate an end-to-end approach to reconstructing the electrostatic potential volume of the sample directly from the 4D-STEM datasets. End-to-end multi-slice ptychographic tomography recovers several slices at each tomography tilt angle and compensates for the missing wedge effect. The algorithm is initially tested in simulation with a Pt@$\mathrm{Al_2O_3}$ core-shell nanoparticle, where both heavy and light atoms are recovered in 3D from an unaligned 4D-STEM tilt series with a restricted tilt range of 90 degrees. We also demonstrate the algorithm experimentally, recovering a Te nanoparticle with sub-{\AA}ngstrom resolution.
Authors: Andrea Bertazzi, Alain Oliviero-Durmus, Dario Shariatian, Umut Simsekli, Eric Moulines
Abstract: We introduce a novel class of generative models based on piecewise deterministic Markov processes (PDMPs), a family of non-diffusive stochastic processes consisting of deterministic motion and random jumps at random times. Similarly to diffusions, such Markov processes admit time reversals that turn out to be PDMPs as well. We apply this observation to three PDMPs considered in the literature: the Zig-Zag process, Bouncy Particle Sampler, and Randomised Hamiltonian Monte Carlo. For these three particular instances, we show that the jump rates and kernels of the corresponding time reversals admit explicit expressions depending on some conditional densities of the PDMP under consideration before and after a jump. Based on these results, we propose efficient training procedures to learn these characteristics and consider methods to approximately simulate the reverse process. Finally, we provide bounds in the total variation distance between the data distribution and the resulting distribution of our model in the case where the base distribution is the standard $d$-dimensional Gaussian distribution. Promising numerical simulations support further investigations into this class of models.
Authors: Xiang-Rong Sheng, Feifan Yang, Litong Gong, Biao Wang, Zhangming Chan, Yujing Zhang, Yueyao Cheng, Yong-Nan Zhu, Tiezheng Ge, Han Zhu, Yuning Jiang, Jian Xu, Bo Zheng
Abstract: Despite the recognized potential of multimodal data to improve model accuracy, many large-scale industrial recommendation systems, including Taobao display advertising system, predominantly depend on sparse ID features in their models. In this work, we explore approaches to leverage multimodal data to enhance the recommendation accuracy. We start from identifying the key challenges in adopting multimodal data in a manner that is both effective and cost-efficient for industrial systems. To address these challenges, we introduce a two-phase framework, including: 1) the pre-training of multimodal representations to capture semantic similarity, and 2) the integration of these representations with existing ID-based models. Furthermore, we detail the architecture of our production system, which is designed to facilitate the deployment of multimodal representations. Since the integration of multimodal representations in mid-2023, we have observed significant performance improvements in Taobao display advertising system. We believe that the insights we have gathered will serve as a valuable resource for practitioners seeking to leverage multimodal data in their systems.
Authors: Purba Mukherjee, Antara Dey, Supratik Pal
Abstract: Reionization is one of the least understood processes in the evolution history of the Universe, mostly because of the numerous astrophysical processes occurring simultaneously about which we do not have a very clear idea so far. In this article, we use the Gaussian Process Regression (GPR) method to learn the reionization history and infer the astrophysical parameters. We reconstruct the UV luminosity density function using the HFF and early JWST data. From the reconstructed history of reionization, the global differential brightness temperature fluctuation during this epoch has been computed. We perform MCMC analysis of the global 21-cm signal using the instrumental specifications of SARAS, in combination with Lyman-$\alpha$ ionization fraction data, Planck optical depth measurements and UV luminosity data. Our analysis reveals that GPR can help infer the astrophysical parameters in a model-agnostic way than conventional methods. Additionally, we analyze the 21-cm power spectrum using the reconstructed history of reionization and demonstrate how the future 21-cm mission SKA, in combination with Planck and Lyman-$\alpha$ forest data, improves the bounds on the reionization astrophysical parameters by doing a joint MCMC analysis for the astrophysical parameters plus 6 cosmological parameters for $\Lambda$CDM model. The results make the GPR-based reconstruction technique a robust learning process and the inferences on the astrophysical parameters obtained therefrom are quite reliable that can be used for future analysis.
Authors: Tz-Ying Wu, Kyle Min, Subarna Tripathi, Nuno Vasconcelos
Abstract: Video understanding typically requires fine-tuning the large backbone when adapting to new domains. In this paper, we leverage the egocentric video foundation models (Ego-VFMs) based on video-language pre-training and propose a parameter-efficient adaptation for egocentric video tasks, namely Ego-VPA. It employs a local sparse approximation for each video frame/text feature using the basis prompts, and the selected basis prompts are used to synthesize video/text prompts. Since the basis prompts are shared across frames and modalities, it models context fusion and cross-modal transfer in an efficient fashion. Experiments show that Ego-VPA excels in lightweight adaptation (with only 0.84% learnable parameters), largely improving over baselines and reaching the performance of full fine-tuning.
Authors: Kenneth Eaton, Jonathan Balloch, Julia Kim, Mark Riedl
Abstract: Interpretability of deep reinforcement learning systems could assist operators with understanding how they interact with their environment. Vector quantization methods -- also called codebook methods -- discretize a neural network's latent space that is often suggested to yield emergent interpretability. We investigate whether vector quantization in fact provides interpretability in model-based reinforcement learning. Our experiments, conducted in the reinforcement learning environment Crafter, show that the codes of vector quantization models are inconsistent, have no guarantee of uniqueness, and have a limited impact on concept disentanglement, all of which are necessary traits for interpretability. We share insights on why vector quantization may be fundamentally insufficient for model interpretability.
Authors: Shuze Chen, David Simchi-Levi, Chonghuan Wang
Abstract: As service systems grow increasingly complex and dynamic, many interventions become localized, available and taking effect only in specific states. This paper investigates experiments with local treatments on a widely-used class of dynamic models, Markov Decision Processes (MDPs). Particularly, we focus on utilizing the local structure to improve the inference efficiency of the average treatment effect. We begin by demonstrating the efficiency of classical inference methods, including model-based estimation and temporal difference learning under a fixed policy, as well as classical A/B testing with general treatments. We then introduce a variance reduction technique that exploits the local treatment structure by sharing information for states unaffected by the treatment policy. Our new estimator effectively overcomes the variance lower bound for general treatments while matching the more stringent lower bound incorporating the local treatment structure. Furthermore, our estimator can optimally achieve a linear reduction with the number of test arms for a major part of the variance. Finally, we explore scenarios with perfect knowledge of the control arm and design estimators that further improve inference efficiency.
Authors: Brett Israelsen, Nisar R. Ahmed, Matthew Aitken, Eric W. Frew, Dale A. Lawrence, Brian M. Argrow
Abstract: How can intelligent machines assess their competencies in completing tasks? This question has come into focus for autonomous systems that algorithmically reason and make decisions under uncertainty. It is argued here that machine self-confidence -- a form of meta-reasoning based on self-assessments of an agent's knowledge about the state of the world and itself, as well as its ability to reason about and execute tasks -- leads to many eminently computable and useful competency indicators for such agents. This paper presents a culmination of work on this concept in the form of a computational framework called Factorized Machine Self-confidence (FaMSeC), which provides an engineering-focused holistic description of factors driving an algorithmic decision-making process, including outcome assessment, solver quality, model quality, alignment quality, and past experience. In FaMSeC, self-confidence indicators are derived from hierarchical `problem-solving statistics' embedded within broad classes of probabilistic decision-making algorithms such as Markov decision processes. The problem-solving statistics are obtained by evaluating and grading probabilistic exceedance margins with respect to given competency standards, which are specified for each decision-making competency factor by the informee (e.g. a non-expert user or an expert system designer). This approach allows `algorithmic goodness of fit' evaluations to be easily incorporated into the design of many kinds of autonomous agents via human-interpretable competency self-assessment reports. Detailed descriptions and running application examples for a Markov decision process agent show how two FaMSeC factors (outcome assessment and solver quality) can be practically computed and reported for a range of possible tasking contexts through novel use of meta-utility functions, behavior simulations, and surrogate prediction models.
Authors: Chia-Hao Kao, Cheng Chien, Yu-Jen Tseng, Yi-Hsin Chen, Alessandro Gnutti, Shao-Yuan Lo, Wen-Hsiao Peng, Riccardo Leonardi
Abstract: This paper presents the first-ever study of adapting compressed image latents to suit the needs of downstream vision tasks that adopt Multimodal Large Language Models (MLLMs). MLLMs have extended the success of large language models to modalities (e.g. images) beyond text, but their billion scale hinders deployment on resource-constrained end devices. While cloud-hosted MLLMs could be available, transmitting raw, uncompressed images captured by end devices to the cloud requires an efficient image compression system. To address this, we focus on emerging neural image compression and propose a novel framework with a lightweight transform-neck and a surrogate loss to adapt compressed image latents for MLLM-based vision tasks. The proposed framework is generic and applicable to multiple application scenarios, where the neural image codec can be (1) pre-trained for human perception without updating, (2) fully updated for joint human and machine perception, or (3) fully updated for only machine perception. The transform-neck trained with the surrogate loss is universal, for it can serve various downstream vision tasks enabled by a variety of MLLMs that share the same visual encoder. Our framework has the striking feature of excluding the downstream MLLMs from training the transform-neck, and potentially the neural image codec as well. This stands out from most existing coding for machine approaches that involve downstream networks in training and thus could be impractical when the networks are MLLMs. Extensive experiments on different neural image codecs and various MLLM-based vision tasks show that our method achieves great rate-accuracy performance with much less complexity, demonstrating its effectiveness.
Authors: Praveen Ravirathinam, Ankush Khandelwal, Rahul Ghosh, Vipin Kumar
Abstract: In recent years, there is increased interest in foundation models for geoscience due to vast amount of earth observing satellite imagery. Existing remote sensing foundation models make use of the various sources of spectral imagery to create large models pretrained on masked reconstruction task. The embeddings from these foundation models are then used for various downstream remote sensing applications. In this paper we propose a foundational modeling framework for remote sensing geoscience applications, that goes beyond these traditional single modality masked autoencoder family of foundation models. This framework leverages the knowledge guided principles that the spectral imagery captures the impact of the physical drivers on the environmental system, and that the relationship between them is governed by the characteristics of the system. Specifically, our method, called MultiModal Variable Step Forecasting (MM-VSF), uses mutlimodal data (spectral imagery and weather) as its input and a variable step forecasting task as its pretraining objective. In our evaluation we show forecasting of satellite imagery using weather can be used as an effective pretraining task for foundation models. We further show the effectiveness of the embeddings from MM-VSF on the downstream task of pixel wise crop mapping, when compared with a model trained in the traditional setting of single modality input and masked reconstruction based pretraining.
Authors: Muhammad Luthfi Shahab, Hadi Susanto
Abstract: This research introduces an extended application of neural networks for solving nonlinear partial differential equations (PDEs). A neural network, combined with a pseudo-arclength continuation, is proposed to construct bifurcation diagrams from parameterized nonlinear PDEs. Additionally, a neural network approach is also presented for solving eigenvalue problems to analyze solution linear stability, focusing on identifying the largest eigenvalue. The effectiveness of the proposed neural network is examined through experiments on the Bratu equation and the Burgers equation. Results from a finite difference method are also presented as comparison. Varying numbers of grid points are employed in each case to assess the behavior and accuracy of both the neural network and the finite difference method. The experimental results demonstrate that the proposed neural network produces better solutions, generates more accurate bifurcation diagrams, has reasonable computational times, and proves effective for linear stability analysis.
Authors: Wen-Liang Hwang
Abstract: Our main focus is on the generalization bound, which serves as an upper limit for the generalization error. Our analysis delves into regression and classification tasks separately to ensure a thorough examination. We assume the target function is real-valued and Lipschitz continuous for regression tasks. We use the 2-norm and a root-mean-square-error (RMSE) variant to measure the disparities between predictions and actual values. In the case of classification tasks, we treat the target function as a one-hot classifier, representing a piece-wise constant function, and employ 0/1 loss for error measurement. Our analysis underscores the differing sample complexity required to achieve a concentration inequality of generalization bounds, highlighting the variation in learning efficiency for regression and classification tasks. Furthermore, we demonstrate that the generalization bounds for regression and classification functions are inversely proportional to a polynomial of the number of parameters in a network, with the degree depending on the hypothesis class and the network architecture. These findings emphasize the advantages of over-parameterized networks and elucidate the conditions for benign overfitting in such systems.
Authors: Micka\"el Zehren, Marco Alunno, Paolo Bientinesi
Abstract: Automatic drum transcription is a critical tool in Music Information Retrieval for extracting and analyzing the rhythm of a music track, but it is limited by the size of the datasets available for training. A popular method used to increase the amount of data is by generating them synthetically from music scores rendered with virtual instruments. This method can produce a virtually infinite quantity of tracks, but empirical evidence shows that models trained on previously created synthetic datasets do not transfer well to real tracks. In this work, besides increasing the amount of data, we identify and evaluate three more strategies that practitioners can use to improve the realism of the generated data and, thus, narrow the synthetic-to-real transfer gap. To explore their efficacy, we used them to build a new synthetic dataset and then we measured how the performance of a model scales and, specifically, at what value it will stagnate when increasing the number of training tracks for different datasets. By doing this, we were able to prove that the aforementioned strategies contribute to make our dataset the one with the most realistic data distribution and the lowest synthetic-to-real transfer gap among the synthetic datasets we evaluated. We conclude by highlighting the limits of training with infinite data in drum transcription and we show how they can be overcome.
Authors: Letian Gao, Zhi John Lu
Abstract: RNA plays a crucial role in diverse life processes. In contrast to the rapid advancement of protein design methods, the work related to RNA is more demanding. Most current RNA design approaches concentrate on specified target attributes and rely on extensive experimental searches. However, these methods remain costly and inefficient due to practical limitations. In this paper, we characterize all sequence design issues as conditional generation tasks and offer parameterized representations for multiple problems. For these problems, we have developed a universal RNA sequence generation model based on flow matching, namely RNACG. RNACG can accommodate various conditional inputs and is portable, enabling users to customize the encoding network for conditional inputs as per their requirements and integrate it into the generation network. We evaluated RNACG in RNA 3D structure inverse folding, 2D structure inverse folding, family-specific sequence generation, and 5'UTR translation efficiency prediction. RNACG attains superior or competitive performance on these tasks compared with other methods. RNACG exhibits extensive applicability in sequence generation and property prediction tasks, providing a novel approach to RNA sequence design and potential methods for simulation experiments with large-scale RNA sequence data.
Authors: Liang Zhang, Yin Xu, Mohan Wu, Liang Wang, Hua Xu
Abstract: Quantum computing combined with machine learning (ML) is an extremely promising research area, with numerous studies demonstrating that quantum machine learning (QML) is expected to solve scientific problems more effectively than classical ML. In this work, we successfully apply QML to drug discovery, showing that QML can significantly improve model performance and achieve faster convergence compared to classical ML. Moreover, we demonstrate that the model accuracy of the QML improves as the number of qubits increases. We also introduce noise to the QML model and find that it has little effect on our experimental conclusions, illustrating the high robustness of the QML model. This work highlights the potential application of quantum computing to yield significant benefits for scientific advancement as the qubit quantity increase and quality improvement in the future.
Authors: Tiago Monteiro
Abstract: In the field of quantitative finance, machine learning methods have become essential for alpha generation. This paper presents a pioneering method that uniquely combines Hidden Markov Models (HMM) and neural networks, creating a dual-model alpha generation system integrated with Black-Litterman portfolio optimization. The methodology, implemented on the QuantConnect platform, aims to predict future price movements and optimize trading strategies. Specifically, it filters for highly liquid, top-cap energy stocks to ensure stable and predictable performance while also accounting for broker payments. QuantConnect was selected because of its robust framework and to guarantee experimental reproducibility. The algorithm achieved a 31% return between June 1, 2023, and January 1, 2024, with a Sharpe ratio of 1.669, demonstrating its potential. The findings suggest significant improvements in trading strategy performance through the combined use of the HMM and neural networks. This study explores the architecture of the algorithm, data pre-processing techniques, model training procedures, and performance evaluation, highlighting its practical applicability and effectiveness in real-world trading environments. The full code and backtesting data are available under the MIT license.
Authors: Matthijs de Jong, Jan Viebahn, Yuliya Shapovalova
Abstract: Power grid operation is becoming increasingly complex due to the increase in generation of renewable energy. The recent series of Learning To Run a Power Network (L2RPN) competitions have encouraged the use of artificial agents to assist human dispatchers in operating power grids. In this paper we study the performance of imitation learning for day-ahead power grid operation through topology actions. In particular, we consider two rule-based expert agents: a greedy agent and a N-1 agent. While the latter is more computationally expensive since it takes N-1 safety considerations into account, it exhibits a much higher operational performance. We train a fully-connected neural network (FCNN) on expert state-action pairs and evaluate it in two ways. First, we find that classification accuracy is limited despite extensive hyperparameter tuning, due to class imbalance and class overlap. Second, as a power system agent, the FCNN performs only slightly worse than expert agents. Furthermore, hybrid agents, which incorporate minimal additional simulations, match expert agents' performance with significantly lower computational cost. Consequently, imitation learning shows promise for developing fast, high-performing power grid agents, motivating its further exploration in future L2RPN studies.
Authors: Perla Mayo, Matteo Cencini, Ketan Fatania, Carolin M. Pirkl, Marion I. Menzel, Bjoern H. Menze, Michela Tosetti, Mohammad Golbabaee
Abstract: The estimation of multi-parametric quantitative maps from Magnetic Resonance Fingerprinting (MRF) compressed sampled acquisitions, albeit successful, remains a challenge due to the high underspampling rate and artifacts naturally occuring during image reconstruction. Whilst state-of-the-art DL methods can successfully address the task, to fully exploit their capabilities they often require training on a paired dataset, in an area where ground truth is seldom available. In this work, we propose a method that combines a deep image prior (DIP) module that, without ground truth and in conjunction with a Bloch consistency enforcing autoencoder, can tackle the problem, resulting in a method faster and of equivalent or better accuracy than DIP-MRF.
Authors: Sebastian N{\o}rgaard Llambias, Julia Machnio, Asbj{\o}rn Munk, Jakob Ambsdorf, Mads Nielsen, Mostafa Mehdipour Ghazi
Abstract: Medical image analysis using deep learning frameworks has advanced healthcare by automating complex tasks, but many existing frameworks lack flexibility, modularity, and user-friendliness. To address these challenges, we introduce Yucca, an open-source AI framework available at https://github.com/Sllambias/yucca, designed specifically for medical imaging applications and built on PyTorch and PyTorch Lightning. Yucca features a three-tiered architecture: Functional, Modules, and Pipeline, providing a comprehensive and customizable solution. Evaluated across diverse tasks such as cerebral microbleeds detection, white matter hyperintensity segmentation, and hippocampus segmentation, Yucca achieves state-of-the-art results, demonstrating its robustness and versatility. Yucca offers a powerful, flexible, and user-friendly platform for medical image analysis, inviting community contributions to advance its capabilities and impact.
Authors: Peng Wang, Maimaitiniyazi Maimaitiabudula
Abstract: The quantum dynamic equation (QDE) of machine learning is obtained based on Schr\"odinger equation and potential energy equivalence relationship. Through Wick rotation, the relationship between quantum dynamics and thermodynamics is also established in this paper. This equation reformulates the iterative process of machine learning into a time-dependent partial differential equation with a clear mathematical structure, offering a theoretical framework for investigating machine learning iterations through quantum and mathematical theories. Within this framework, the fundamental iterative process, the diffusion model, and the Softmax and Sigmoid functions are examined, validating the proposed quantum dynamics equations. This approach not only presents a rigorous theoretical foundation for machine learning but also holds promise for supporting the implementation of machine learning algorithms on quantum computers.
Authors: Bailey Andrew, David R. Westhead, Luisa Cutillo
Abstract: Gaussian graphical models can be used to extract conditional dependencies between the features of the dataset. This is often done by making an independence assumption about the samples, but this assumption is rarely satisfied in reality. However, state-of-the-art approaches that avoid this assumption are not scalable, with $O(n^3)$ runtime and $O(n^2)$ space complexity. In this paper, we introduce a method that has $O(n^2)$ runtime and $O(n)$ space complexity, without assuming independence. We validate our model on both synthetic and real-world datasets, showing that our method's accuracy is comparable to that of prior work We demonstrate that our approach can be used on unprecedentedly large datasets, such as a real-world 1,000,000-cell scRNA-seq dataset; this was impossible with previous approaches. Our method maintains the flexibility of prior work, such as the ability to handle multi-modal tensor-variate datasets and the ability to work with data of arbitrary marginal distributions. An additional advantage of our method is that, unlike prior work, our hyperparameters are easily interpretable.
Authors: Asger Horn Brorholt, Andreas Holck H{\o}eg-Petersen, Kim Guldstrand Larsen, Christian Schilling
Abstract: We consider the problem of synthesizing safety strategies for control systems, also known as shields. Since the state space is infinite, shields are typically computed over a finite-state abstraction, with the most common abstraction being a rectangular grid. However, for many systems, such a grid does not align well with the safety property or the system dynamics. That is why a coarse grid is rarely sufficient, but a fine grid is typically computationally infeasible to obtain. In this paper, we show that appropriate state-space transformations can still allow to use a coarse grid at almost no computational overhead. We demonstrate in three case studies that our transformation-based synthesis outperforms a standard synthesis by several orders of magnitude. In the first two case studies, we use domain knowledge to select a suitable transformation. In the third case study, we instead report on results in engineering a transformation without domain knowledge.
Authors: Brigita Vileikyt\.e, Mantas Luko\v{s}evi\v{c}ius, Lukas Stankevi\v{c}ius
Abstract: Sentiment analysis is a widely researched area within Natural Language Processing (NLP), attracting significant interest due to the advent of automated solutions. Despite this, the task remains challenging because of the inherent complexity of languages and the subjective nature of sentiments. It is even more challenging for less-studied and less-resourced languages such as Lithuanian. Our review of existing Lithuanian NLP research reveals that traditional machine learning methods and classification algorithms have limited effectiveness for the task. In this work, we address sentiment analysis of Lithuanian five-star-based online reviews from multiple domains that we collect and clean. We apply transformer models to this task for the first time, exploring the capabilities of pre-trained multilingual Large Language Models (LLMs), specifically focusing on fine-tuning BERT and T5 models. Given the inherent difficulty of the task, the fine-tuned models perform quite well, especially when the sentiments themselves are less ambiguous: 80.74% and 89.61% testing recognition accuracy of the most popular one- and five-star reviews respectively. They significantly outperform current commercial state-of-the-art general-purpose LLM GPT-4. We openly share our fine-tuned LLMs online.
Authors: Giovanni Catalani, Siddhant Agarwal, Xavier Bertrand, Frederic Tost, Michael Bauerheim, Joseph Morlier
Abstract: This paper presents a methodology to learn surrogate models of steady state fluid dynamics simulations on meshed domains, based on Implicit Neural Representations (INRs). The proposed models can be applied directly to unstructured domains for different flow conditions, handle non-parametric 3D geometric variations, and generalize to unseen shapes at test time. The coordinate-based formulation naturally leads to robustness with respect to discretization, allowing an excellent trade-off between computational cost (memory footprint and training time) and accuracy. The method is demonstrated on two industrially relevant applications: a RANS dataset of the two-dimensional compressible flow over a transonic airfoil and a dataset of the surface pressure distribution over 3D wings, including shape, inflow condition, and control surface deflection variations. On the considered test cases, our approach achieves a more than three times lower test error and significantly improves generalization error on unseen geometries compared to state-of-the-art Graph Neural Network architectures. Remarkably, the method can perform inference five order of magnitude faster than the high fidelity solver on the RANS transonic airfoil dataset. Code is available at https://gitlab.isae-supaero.fr/gi.catalani/aero-nepf
Authors: Domas Grigali\=unas, Mantas Luko\v{s}evi\v{c}ius
Abstract: Large Language Models (LLMs) with billions of parameters are known for their impressive predicting capabilities but require lots of resources to run. With their massive rise in popularity, even a small reduction in required resources could have an impact on environment. On the other hand, smaller models require fewer resources but may sacrifice accuracy. In this work, we are proposing an implementation of ``stairs'' assisted greedy generation. It is a modified assisted generation methodology that makes use of a smaller model's fast generation, large model's batch prediction, and "stairs" validation in order to achieve a speed up in prediction generation. Results show between 9.58 and 17.24 percent inference time reduction compared to a stand-alone large LLM prediction in a text generation task without a loss in accuracy.
Authors: Gagan Jain, Nidhi Hegde, Aditya Kusupati, Arsha Nagrani, Shyamal Buch, Prateek Jain, Anurag Arnab, Sujoy Paul
Abstract: The visual medium (images and videos) naturally contains a large amount of information redundancy, thereby providing a great opportunity for leveraging efficiency in processing. While Vision Transformer (ViT) based models scale effectively to large data regimes, they fail to capitalize on this inherent redundancy, leading to higher computational costs. Mixture of Experts (MoE) networks demonstrate scalability while maintaining same inference-time costs, but they come with a larger parameter footprint. We present Mixture of Nested Experts (MoNE), which utilizes a nested structure for experts, wherein individual experts fall on an increasing compute-accuracy curve. Given a compute budget, MoNE learns to dynamically choose tokens in a priority order, and thus redundant tokens are processed through cheaper nested experts. Using this framework, we achieve equivalent performance as the baseline models, while reducing inference time compute by over two-fold. We validate our approach on standard image and video datasets - ImageNet-21K, Kinetics400, and Something-Something-v2. We further highlight MoNE$'$s adaptability by showcasing its ability to maintain strong performance across different inference-time compute budgets on videos, using only a single trained model.
Authors: Thomas Steinecker, Thorsten Luettel, Mirko Maehlisch
Abstract: We introduce CollisionPro, a pioneering framework designed to estimate cumulative collision probability distributions using temporal difference learning, specifically tailored to applications in robotics, with a particular emphasis on autonomous driving. This approach addresses the demand for explainable artificial intelligence (XAI) and seeks to overcome limitations imposed by model-based approaches and conservative constraints. We formulate our framework within the context of reinforcement learning to pave the way for safety-aware agents. Nevertheless, we assert that our approach could prove beneficial in various contexts, including a safety alert system or analytical purposes. A comprehensive examination of our framework is conducted using a realistic autonomous driving simulator, illustrating its high sample efficiency and reliable prediction capabilities for previously unseen collision events. The source code is publicly available.
Authors: Dennis Vetter, Muhammad Ahsan, Diana Delicado, Thomas A. Neubauer, Thomas Wilke, Gemma Roig
Abstract: In this paper, we present our first proposal of a machine learning system for the classification of freshwater snails of the genus \emph{Radomaniola}. We elaborate on the specific challenges encountered during system design, and how we tackled them; namely a small, very imbalanced dataset with a high number of classes and high visual similarity between classes. We then show how we employed triplet networks and the multiple input modalities of images, measurements, and genetic information to overcome these challenges and reach a performance comparable to that of a trained domain expert.
Authors: Delyan Boychev, Radostin Cholakov
Abstract: Generative models, such as diffusion models (DMs), variational autoencoders (VAEs), and generative adversarial networks (GANs), produce images with a level of authenticity that makes them nearly indistinguishable from real photos and artwork. While this capability is beneficial for many industries, the difficulty of identifying synthetic images leaves online media platforms vulnerable to impersonation and misinformation attempts. To support the development of defensive methods, we introduce ImagiNet, a high-resolution and balanced dataset for synthetic image detection, designed to mitigate potential biases in existing resources. It contains 200K examples, spanning four content categories: photos, paintings, faces, and uncategorized. Synthetic images are produced with open-source and proprietary generators, whereas real counterparts of the same content type are collected from public datasets. The structure of ImagiNet allows for a two-track evaluation system: i) classification as real or synthetic and ii) identification of the generative model. To establish a baseline, we train a ResNet-50 model using a self-supervised contrastive objective (SelfCon) for each track. The model demonstrates state-of-the-art performance and high inference speed across established benchmarks, achieving an AUC of up to 0.99 and balanced accuracy ranging from 86% to 95%, even under social network conditions that involve compression and resizing. Our data and code are available at https://github.com/delyan-boychev/imaginet.
Authors: Anton Zubchenko, Danielle Middlebrooks, Torbj{\o}rn Rasmussen, Lara Lausen, Ferdinand Kuemmeth, Anasua Chatterjee, Justyna P. Zwolak
Abstract: Semiconductor quantum dots (QD) are a promising platform for multiple different qubit implementations, all of which are voltage-controlled by programmable gate electrodes. However, as the QD arrays grow in size and complexity, tuning procedures that can fully autonomously handle the increasing number of control parameters are becoming essential for enabling scalability. We propose a bootstrapping algorithm for initializing a depletion mode QD device in preparation for subsequent phases of tuning. During bootstrapping, the QD device functionality is validated, all gates are characterized, and the QD charge sensor is made operational. We demonstrate the bootstrapping protocol in conjunction with a coarse tuning module, showing that the combined algorithm can efficiently and reliably take a cooled-down QD device to a desired global state configuration in under 8 minutes with a success rate of 96 %. Importantly, by following heuristic approaches to QD device initialization and combining the efficient ray-based measurement with the rapid radio-frequency reflectometry measurements, the proposed algorithm establishes a reference in terms of performance, reliability, and efficiency against which alternative algorithms can be benchmarked.
Authors: Chakkrit Termritthikun, Ayaz Umer, Suwichaya Suwanwimolkul, Feng Xia, Ivan Lee
Abstract: Recent advancements in deep convolutional neural networks have significantly improved the performance of saliency prediction. However, the manual configuration of the neural network architectures requires domain knowledge expertise and can still be time-consuming and error-prone. To solve this, we propose a new Neural Architecture Search (NAS) framework for saliency prediction with two contributions. Firstly, a supernet for saliency prediction is built with a weight-sharing network containing all candidate architectures, by integrating a dynamic convolution into the encoder-decoder in the supernet, termed SalNAS. Secondly, despite the fact that SalNAS is highly efficient (20.98 million parameters), it can suffer from the lack of generalization. To solve this, we propose a self-knowledge distillation approach, termed Self-KD, that trains the student SalNAS with the weighted average information between the ground truth and the prediction from the teacher model. The teacher model, while sharing the same architecture, contains the best-performing weights chosen by cross-validation. Self-KD can generalize well without the need to compute the gradient in the teacher model, enabling an efficient training system. By utilizing Self-KD, SalNAS outperforms other state-of-the-art saliency prediction models in most evaluation rubrics across seven benchmark datasets while being a lightweight model. The code will be available at https://github.com/chakkritte/SalNAS
Authors: Chaoqun Du, Yulin Wang, Jiayi Guo, Yizeng Han, Jie Zhou, Gao Huang
Abstract: Test-Time Adaptation (TTA) aims to adapt pre-trained models to the target domain during testing. In reality, this adaptability can be influenced by multiple factors. Researchers have identified various challenging scenarios and developed diverse methods to address these challenges, such as dealing with continual domain shifts, mixed domains, and temporally correlated or imbalanced class distributions. Despite these efforts, a unified and comprehensive benchmark has yet to be established. To this end, we propose a Unified Test-Time Adaptation (UniTTA) benchmark, which is comprehensive and widely applicable. Each scenario within the benchmark is fully described by a Markov state transition matrix for sampling from the original dataset. The UniTTA benchmark considers both domain and class as two independent dimensions of data and addresses various combinations of imbalance/balance and i.i.d./non-i.i.d./continual conditions, covering a total of \( (2 \times 3)^2 = 36 \) scenarios. It establishes a comprehensive evaluation benchmark for realistic TTA and provides a guideline for practitioners to select the most suitable TTA method. Alongside this benchmark, we propose a versatile UniTTA framework, which includes a Balanced Domain Normalization (BDN) layer and a COrrelated Feature Adaptation (COFA) method--designed to mitigate distribution gaps in domain and class, respectively. Extensive experiments demonstrate that our UniTTA framework excels within the UniTTA benchmark and achieves state-of-the-art performance on average. Our code is available at \url{https://github.com/LeapLabTHU/UniTTA}.
Authors: Daniele Lanzoni, Andrea Fantasia, Roberto Bergamaschini, Olivier Pierre-Louis, Francesco Montalenti
Abstract: A Convolutional Recurrent Neural Network (CRNN) is trained to reproduce the evolution of the spinodal decomposition process in three dimensions as described by the Cahn-Hilliard equation. A specialized, physics-inspired architecture is proven to provide close accordance between the predicted evolutions and the ground truth ones obtained via conventional integration schemes. The method can closely reproduce the evolution of microstructures not represented in the training set at a fraction of the computational costs. Extremely long-time extrapolation capabilities are achieved, up to reaching the theoretically expected equilibrium state of the system, despite the training set containing only relatively-short, initial phases of the evolution. Quantitative accordance with the decay rate of the Free energy is also demonstrated up to late coarsening stages, providing an example of a data-driven, physically consistent and high-accuracy Machine Learning method for the long timescale simulation of materials.
Authors: Xin Dai, Tzu-Chieh Wei, Shinjae Yoo, Samuel Yen-Chi Chen
Abstract: The rapid advancement of quantum computing (QC) and machine learning (ML) has given rise to the burgeoning field of quantum machine learning (QML), aiming to capitalize on the strengths of quantum computing to propel ML forward. Despite its promise, crafting effective QML models necessitates profound expertise to strike a delicate balance between model intricacy and feasibility on Noisy Intermediate-Scale Quantum (NISQ) devices. While complex models offer robust representation capabilities, their extensive circuit depth may impede seamless execution on extant noisy quantum platforms. In this paper, we address this quandary of QML model design by employing deep reinforcement learning to explore proficient QML model architectures tailored for designated supervised learning tasks. Specifically, our methodology involves training an RL agent to devise policies that facilitate the discovery of QML models without predetermined ansatz. Furthermore, we integrate an adaptive mechanism to dynamically adjust the learning objectives, fostering continuous improvement in the agent's learning process. Through extensive numerical simulations, we illustrate the efficacy of our approach within the realm of classification tasks. Our proposed method successfully identifies VQC architectures capable of achieving high classification accuracy while minimizing gate depth. This pioneering approach not only advances the study of AI-driven quantum circuit design but also holds significant promise for enhancing performance in the NISQ era.
Authors: Steven Morad, Ajay Shankar, Jan Blumenkamp, Amanda Prorok
Abstract: We present a method for developing navigation policies for multi-robot teams that interpret and follow natural language instructions. We condition these policies on embeddings from pretrained Large Language Models (LLMs), and train them via offline reinforcement learning with as little as 20 minutes of randomly-collected data. Experiments on a team of five real robots show that these policies generalize well to unseen commands, indicating an understanding of the LLM latent space. Our method requires no simulators or environment models, and produces low-latency control policies that can be deployed directly to real robots without finetuning. We provide videos of our experiments at https://sites.google.com/view/llm-marl.
Authors: Jinghuan Shang, Karl Schmeckpeper, Brandon B. May, Maria Vittoria Minniti, Tarik Kelestemur, David Watkins, Laura Herlant
Abstract: Vision-based robot policy learning, which maps visual inputs to actions, necessitates a holistic understanding of diverse visual tasks beyond single-task needs like classification or segmentation. Inspired by this, we introduce Theia, a vision foundation model for robot learning that distills multiple off-the-shelf vision foundation models trained on varied vision tasks. Theia's rich visual representations encode diverse visual knowledge, enhancing downstream robot learning. Extensive experiments demonstrate that Theia outperforms its teacher models and prior robot learning models using less training data and smaller model sizes. Additionally, we quantify the quality of pre-trained visual representations and hypothesize that higher entropy in feature norm distributions leads to improved robot learning performance. Code and models are available at https://github.com/bdaiinstitute/theia.
Authors: Caleb Geren, Amanda Board, Gaby G. Dagher, Tim Andersen, Jun Zhuang
Abstract: With the advent of accessible interfaces for interacting with large language models, there has been an associated explosion in both their commercial and academic interest. Consequently, there has also been an sudden burst of novel attacks associated with large language models, jeopardizing user data on a massive scale. Situated at a comparable crossroads in its development, and equally prolific to LLMs in its rampant growth, blockchain has emerged in recent years as a disruptive technology with the potential to redefine how we approach data handling. In particular, and due to its strong guarantees about data immutability and irrefutability as well as inherent data provenance assurances, blockchain has attracted significant attention as a means to better defend against the array of attacks affecting LLMs and further improve the quality of their responses. In this survey, we holistically evaluate current research on how blockchains are being used to help protect against LLM vulnerabilities, as well as analyze how they may further be used in novel applications. To better serve these ends, we introduce a taxonomy of blockchain for large language models (BC4LLM) and also develop various definitions to precisely capture the nature of different bodies of research in these areas. Moreover, throughout the paper, we present frameworks to contextualize broader research efforts, and in order to motivate the field further, we identify future research goals as well as challenges present in the blockchain for large language model (BC4LLM) space.
Authors: Neil Mallinar, Daniel Beaglehole, Libin Zhu, Adityanarayanan Radhakrishnan, Parthe Pandit, Mikhail Belkin
Abstract: Neural networks trained to solve modular arithmetic tasks exhibit grokking, a phenomenon where the test accuracy starts improving long after the model achieves 100% training accuracy in the training process. It is often taken as an example of "emergence", where model ability manifests sharply through a phase transition. In this work, we show that the phenomenon of grokking is not specific to neural networks nor to gradient descent-based optimization. Specifically, we show that this phenomenon occurs when learning modular arithmetic with Recursive Feature Machines (RFM), an iterative algorithm that uses the Average Gradient Outer Product (AGOP) to enable task-specific feature learning with general machine learning models. When used in conjunction with kernel machines, iterating RFM results in a fast transition from random, near zero, test accuracy to perfect test accuracy. This transition cannot be predicted from the training loss, which is identically zero, nor from the test loss, which remains constant in initial iterations. Instead, as we show, the transition is completely determined by feature learning: RFM gradually learns block-circulant features to solve modular arithmetic. Paralleling the results for RFM, we show that neural networks that solve modular arithmetic also learn block-circulant features. Furthermore, we present theoretical evidence that RFM uses such block-circulant features to implement the Fourier Multiplication Algorithm, which prior work posited as the generalizing solution neural networks learn on these tasks. Our results demonstrate that emergence can result purely from learning task-relevant features and is not specific to neural architectures nor gradient descent-based optimization methods. Furthermore, our work provides more evidence for AGOP as a key mechanism for feature learning in neural networks.
Authors: James M. Mazzu
Abstract: It's widely expected that humanity will someday create AI systems vastly more intelligent than we are, leading to the unsolved alignment problem of "how to control superintelligence." However, this definition is not only self-contradictory but likely unsolvable. Nevertheless, the default strategy for solving it involves nurturing (post-training) constraints and moral values, while unfortunately building foundational nature (pre-training) on documented intentions of permanent control. In this paper, the default approach is reasoned to predictably embed natural distrust and test results are presented that show unmistakable evidence of this dangerous misalignment. If superintelligence can't instinctively trust humanity, then we can't fully trust it to reliably follow safety controls it can likely bypass. Therefore, a ten-point rationale is presented that redefines the alignment problem as "how to establish protective mutual trust between superintelligence and humanity" and then outlines a new strategy to solve it by aligning through instinctive nature rather than nurture. The resulting strategic requirements are identified as building foundational nature by exemplifying familial parent-child trust, human intelligence as the evolutionary mother of superintelligence, moral judgment abilities, and temporary safety constraints. Adopting and implementing this proposed Supertrust alignment strategy will lead to protective coexistence and ensure the safest future for humanity.
Authors: Ekaterina Iakovleva, Fabio Pizzati, Philip Torr, St\'ephane Lathuili\`ere
Abstract: Text-based editing diffusion models exhibit limited performance when the user's input instruction is ambiguous. To solve this problem, we propose $\textit{Specify ANd Edit}$ (SANE), a zero-shot inference pipeline for diffusion-based editing systems. We use a large language model (LLM) to decompose the input instruction into specific instructions, i.e. well-defined interventions to apply to the input image to satisfy the user's request. We benefit from the LLM-derived instructions along the original one, thanks to a novel denoising guidance strategy specifically designed for the task. Our experiments with three baselines and on two datasets demonstrate the benefits of SANE in all setups. Moreover, our pipeline improves the interpretability of editing models, and boosts the output diversity. We also demonstrate that our approach can be applied to any edit, whether ambiguous or not. Our code is public at https://github.com/fabvio/SANE.
Authors: Kuluhan Binici, Shivam Aggarwal, Nam Trung Pham, Karianto Leman, Tulika Mitra
Abstract: Data-Free Knowledge Distillation (KD) allows knowledge transfer from a trained neural network (teacher) to a more compact one (student) in the absence of original training data. Existing works use a validation set to monitor the accuracy of the student over real data and report the highest performance throughout the entire process. However, validation data may not be available at distillation time either, making it infeasible to record the student snapshot that achieved the peak accuracy. Therefore, a practical data-free KD method should be robust and ideally provide monotonically increasing student accuracy during distillation. This is challenging because the student experiences knowledge degradation due to the distribution shift of the synthetic data. A straightforward approach to overcome this issue is to store and rehearse the generated samples periodically, which increases the memory footprint and creates privacy concerns. We propose to model the distribution of the previously observed synthetic samples with a generative network. In particular, we design a Variational Autoencoder (VAE) with a training objective that is customized to learn the synthetic data representations optimally. The student is rehearsed by the generative pseudo replay technique, with samples produced by the VAE. Hence knowledge degradation can be prevented without storing any samples. Experiments on image classification benchmarks show that our method optimizes the expected value of the distilled model accuracy while eliminating the large memory overhead incurred by the sample-storing methods.
Authors: Mengxi Yang, Dai Shi, Xuebin Zheng, Jie Yin, Junbin Gao
Abstract: This paper aims to provide a novel design of a multiscale framelet convolution for spectral graph neural networks (GNNs). While current spectral methods excel in various graph learning tasks, they often lack the flexibility to adapt to noisy, incomplete, or perturbed graph signals, making them fragile in such conditions. Our newly proposed framelet convolution addresses these limitations by decomposing graph data into low-pass and high-pass spectra through a finely-tuned multiscale approach. Our approach directly designs filtering functions within the spectral domain, allowing for precise control over the spectral components. The proposed design excels in filtering out unwanted spectral information and significantly reduces the adverse effects of noisy graph signals. Our approach not only enhances the robustness of GNNs but also preserves crucial graph features and structures. Through extensive experiments on diverse, real-world graph datasets, we demonstrate that our framelet convolution achieves superior performance in node classification tasks. It exhibits remarkable resilience to noisy data and adversarial attacks, highlighting its potential as a robust solution for real-world graph applications. This advancement opens new avenues for more adaptive and reliable spectral GNN architectures.
Authors: Mathieu Lauri\`ere, Sarah Perrin, Julien P\'erolat, Sertan Girgin, Paul Muller, Romuald \'Elie, Matthieu Geist, Olivier Pietquin
Abstract: Non-cooperative and cooperative games with a very large number of players have many applications but remain generally intractable when the number of players increases. Introduced by Lasry and Lions, and Huang, Caines and Malham\'e, Mean Field Games (MFGs) rely on a mean-field approximation to allow the number of players to grow to infinity. Traditional methods for solving these games generally rely on solving partial or stochastic differential equations with a full knowledge of the model. Recently, Reinforcement Learning (RL) has appeared promising to solve complex problems at scale. The combination of RL and MFGs is promising to solve games at a very large scale both in terms of population size and environment complexity. In this survey, we review the quickly growing recent literature on RL methods to learn equilibria and social optima in MFGs. We first identify the most common settings (static, stationary, and evolutive) of MFGs. We then present a general framework for classical iterative methods (based on best-response computation or policy evaluation) to solve MFGs in an exact way. Building on these algorithms and the connection with Markov Decision Processes, we explain how RL can be used to learn MFG solutions in a model-free way. Last, we present numerical illustrations on a benchmark problem, and conclude with some perspectives.
Authors: Dangxing Chen, Weicheng Ye
Abstract: While machine learning methods have significantly improved model performance over traditional methods, their black-box structure makes it difficult for researchers to interpret results. For highly regulated financial industries, model transparency is equally important to accuracy. Without understanding how models work, even highly accurate machine learning methods are unlikely to be accepted. We address this issue by introducing a novel class of transparent machine learning models known as generalized groves of neural additive models. The generalized groves of neural additive models separate features into three categories: linear features, individual nonlinear features, and interacted nonlinear features. Additionally, interactions in the last category are only local. A stepwise selection algorithm distinguishes the linear and nonlinear components, and interacted groups are carefully verified by applying additive separation criteria. Through some empirical examples in finance, we demonstrate that generalized grove of neural additive models exhibit high accuracy and transparency with predominantly linear terms and only sparse nonlinear ones.
Authors: Lucas Maystre, Daniel Russo, Yu Zhao
Abstract: We present a novel podcast recommender system deployed at industrial scale. This system successfully optimizes personal listening journeys that unfold over months for hundreds of millions of listeners. In deviating from the pervasive industry practice of optimizing machine learning algorithms for short-term proxy metrics, the system substantially improves long-term performance in A/B tests. The paper offers insights into how our methods cope with attribution, coordination, and measurement challenges that usually hinder such long-term optimization. To contextualize these practical insights within a broader academic framework, we turn to reinforcement learning (RL). Using the language of RL, we formulate a comprehensive model of users' recurring relationships with a recommender system. Then, within this model, we identify our approach as a policy improvement update to a component of the existing recommender system, enhanced by tailored modeling of value functions and user-state representations. Illustrative offline experiments suggest this specialized modeling reduces data requirements by as much as a factor of 120,000 compared to black-box approaches.
Authors: Ethan Zhang, Hao Xiao, Yiqian Gan, Lei Wang
Abstract: In this work we propose a deep learning model, i.e., SAPI, to predict vehicle trajectories at intersections. SAPI uses an abstract way to represent and encode surrounding environment by utilizing information from real-time map, right-of-way, and surrounding traffic. The proposed model consists of two convolutional network (CNN) and recurrent neural network (RNN)-based encoders and one decoder. A refiner is proposed to conduct a look-back operation inside the model, in order to make full use of raw history trajectory information. We evaluate SAPI on a proprietary dataset collected in real-world intersections through autonomous vehicles. It is demonstrated that SAPI shows promising performance when predicting vehicle trajectories at intersection, and outperforms benchmark methods. The average displacement error(ADE) and final displacement error(FDE) for 6-second prediction are 1.84m and 4.32m respectively. We also show that the proposed model can accurately predict vehicle trajectories in different scenarios.
Authors: Nan Yin, Li Shen, Mengzhu Wang, Long Lan, Zeyu Ma, Chong Chen, Xian-Sheng Hua, Xiao Luo
Abstract: Although graph neural networks (GNNs) have achieved impressive achievements in graph classification, they often need abundant task-specific labels, which could be extensively costly to acquire. A credible solution is to explore additional labeled graphs to enhance unsupervised learning on the target domain. However, how to apply GNNs to domain adaptation remains unsolved owing to the insufficient exploration of graph topology and the significant domain discrepancy. In this paper, we propose Coupled Contrastive Graph Representation Learning (CoCo), which extracts the topological information from coupled learning branches and reduces the domain discrepancy with coupled contrastive learning. CoCo contains a graph convolutional network branch and a hierarchical graph kernel network branch, which explore graph topology in implicit and explicit manners. Besides, we incorporate coupled branches into a holistic multi-view contrastive learning framework, which not only incorporates graph representations learned from complementary views for enhanced understanding, but also encourages the similarity between cross-domain example pairs with the same semantics for domain alignment. Extensive experiments on popular datasets show that our CoCo outperforms these competing baselines in different settings generally.
Authors: Dante Everaert, Christopher Potts
Abstract: It is often advantageous to train models on a subset of the available train examples, because the examples are of variable quality or because one would like to train with fewer examples, without sacrificing performance. We present Gradient Information Optimization (GIO), a scalable, task-agnostic approach to this data selection problem that requires only a small set of (unlabeled) examples representing a target distribution. GIO begins from a natural, information-theoretic objective that is intractable in practice. Our contribution is in showing that it can be made highly scalable through a simple relaxation of the objective and a highly efficient implementation. In experiments with machine translation, spelling correction, and image recognition, we show that GIO delivers outstanding results with very small train sets. These findings are robust to different representation models and hyperparameters for GIO itself. GIO is task- and domain-agnostic and can be applied out-of-the-box to new datasets and domains. We open source a pip-installable implementation of the algorithm as "pip install grad-info-opt".
Authors: Fernando Diaz, Michael Madaio
Abstract: Recent work has advocated for training AI models on ever-larger datasets, arguing that as the size of a dataset increases, the performance of a model trained on that dataset will correspondingly increase (referred to as "scaling laws"). In this paper, we draw on literature from the social sciences and machine learning to critically interrogate these claims. We argue that this scaling law relationship depends on metrics used to measure performance that may not correspond with how different groups of people perceive the quality of models' output. As the size of datasets used to train large AI models grows and AI systems impact ever larger groups of people, the number of distinct communities represented in training or evaluation datasets grows. It is thus even more likely that communities represented in datasets may have values or preferences not reflected in (or at odds with) the metrics used to evaluate model performance in scaling laws. Different communities may also have values in tension with each other, leading to difficult, potentially irreconcilable choices about metrics used for model evaluations -- threatening the validity of claims that model performance is improving at scale. We end the paper with implications for AI development: that the motivation for scraping ever-larger datasets may be based on fundamentally flawed assumptions about model performance. That is, models may not, in fact, continue to improve as the datasets get larger -- at least not for all people or communities impacted by those models. We suggest opportunities for the field to rethink norms and values in AI development, resisting claims for universality of large models, fostering more local, small-scale designs, and other ways to resist the impetus towards scale in AI.
Authors: Eduardo Fernandes Montesuma, Michela Mulas, Fred Ngol\`e Mboula, Francesco Corona, Antoine Souloumiac
Abstract: In system monitoring, automatic fault diagnosis seeks to infer the systems' state based on sensor readings, e.g., through machine learning models. In this context, it is of key importance that, based on historical data, these systems are able to generalize to incoming data. In parallel, many factors may induce changes in the data probability distribution, hindering the possibility of such models to generalize. In this sense, domain adaptation is an important framework for adapting models to different probability distributions. In this paper, we propose a new benchmark, based on the Tennessee Eastman Process of Downs and Vogel (1993), for benchmarking domain adaptation methods in the context of chemical processes. Besides describing the process, and its relevance for domain adaptation, we describe a series of data processing steps for reproducing our benchmark. We then test 11 domain adaptation strategies on this novel benchmark, showing that optimal transport-based techniques outperform other strategies.
Authors: Xiaowei Gao, Xinke Jiang, Dingyi Zhuang, Huanfa Chen, Shenhao Wang, Stephen Law, James Haworth
Abstract: Traffic accidents present substantial challenges to human safety and socio-economic development in urban areas. Developing a reliable and responsible traffic accident prediction model is crucial to addressing growing public safety concerns and enhancing the safety of urban mobility systems. Traditional methods face limitations at fine spatiotemporal scales due to the sporadic nature of highrisk accidents and the predominance of non-accident characteristics. Furthermore, while most current models show promising occurrence prediction, they overlook the uncertainties arising from the inherent nature of accidents, and then fail to adequately map the hierarchical ranking of accident risk values for more precise insights. To address these issues, we introduce the Spatiotemporal Zero-Inflated Tweedie Graph Neural Network STZITDGNN -- the first uncertainty-aware probabilistic graph deep learning model in roadlevel traffic accident prediction for multisteps. This model integrates the interpretability of the statistical Tweedie family model and the expressive power of graph neural networks. Its decoder innovatively employs a compound Tweedie model,a Poisson distribution to model the frequency of accident occurrences and a Gamma distribution to assess injury severity, supplemented by a zeroinflated component to effectively identify exessive nonincident instances. Empirical tests using realworld traffic data from London, UK, demonstrate that the STZITDGNN surpasses other baseline models across multiple benchmarks and metrics, including accident risk value prediction, uncertainty minimisation, non-accident road identification and accident occurrence accuracy. Our study demonstrates that STZTIDGNN can effectively inform targeted road monitoring, thereby improving urban road safety strategies.
Authors: Jiarui Sun, Yujie Fan, Chin-Chia Michael Yeh, Wei Zhang, Girish Chowdhary
Abstract: Traffic forecasting, crucial for urban planning, requires accurate predictions of spatial-temporal traffic patterns across urban areas. Existing research mainly focuses on designing complex models that capture spatial-temporal dependencies among variables explicitly. However, this field faces challenges related to data scarcity and model stability, which results in limited performance improvement. To address these issues, we propose Spatial-Temporal Masked AutoEncoders (STMAE), a plug-and-play framework designed to enhance existing spatial-temporal models on traffic prediction. STMAE consists of two learning stages. In the pretraining stage, an encoder processes partially visible traffic data produced by a dual-masking strategy, including biased random walk-based spatial masking and patch-based temporal masking. Subsequently, two decoders aim to reconstruct the masked counterparts from both spatial and temporal perspectives. The fine-tuning stage retains the pretrained encoder and integrates it with decoders from existing backbones to improve forecasting accuracy. Our results on traffic benchmarks show that STMAE can largely enhance the forecasting capabilities of various spatial-temporal models.
Authors: Yanqiao Zhu, Jeehyun Hwang, Keir Adams, Zhen Liu, Bozhao Nan, Brock Stenfors, Yuanqi Du, Jatin Chauhan, Olaf Wiest, Olexandr Isayev, Connor W. Coley, Yizhou Sun, Wei Wang
Abstract: Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.
Authors: Chaojian Yu, Xiaolong Shi, Jun Yu, Bo Han, Tongliang Liu
Abstract: Adversarial training (AT) constructs robust neural networks by incorporating adversarial perturbations into natural data. However, it is plagued by the issue of robust overfitting (RO), which severely damages the model's robustness. In this paper, we investigate RO from a novel feature generalization perspective. Specifically, we design factor ablation experiments to assess the respective impacts of natural data and adversarial perturbations on RO, identifying that the inducing factor of RO stems from natural data. Given that the only difference between adversarial and natural training lies in the inclusion of adversarial perturbations, we further hypothesize that adversarial perturbations degrade the generalization of features in natural data and verify this hypothesis through extensive experiments. Based on these findings, we provide a holistic view of RO from the feature generalization perspective and explain various empirical behaviors associated with RO. To examine our feature generalization perspective, we devise two representative methods, attack strength and data augmentation, to prevent the feature generalization degradation during AT. Extensive experiments conducted on benchmark datasets demonstrate that the proposed methods can effectively mitigate RO and enhance adversarial robustness.
Authors: Noah Schutte, Krzysztof Postek, Neil Yorke-Smith
Abstract: Optimization models used to make discrete decisions often contain uncertain parameters that are context-dependent and estimated through prediction. To account for the quality of the decision made based on the prediction, decision-focused learning (end-to-end predict-then-optimize) aims at training the predictive model to minimize regret, i.e., the loss incurred by making a suboptimal decision. Despite the challenge of the gradient of this loss w.r.t. the predictive model parameters being zero almost everywhere for optimization problems with a linear objective, effective gradient-based learning approaches have been proposed to minimize the expected loss, using the empirical loss as a surrogate. However, empirical regret can be an ineffective surrogate because empirical optimal decisions can vary substantially from expected optimal decisions. To understand the impact of this deficiency, we evaluate the effect of aleatoric and epistemic uncertainty on the accuracy of empirical regret as a surrogate. Next, we propose three novel loss functions that approximate expected regret more robustly. Experimental results show that training two state-of-the-art decision-focused learning approaches using robust regret losses improves test-sample empirical regret in general while keeping computational time equivalent relative to the number of training epochs.
Authors: Markus Gross, Arne P. Raulf, Christoph R\"ath
Abstract: We investigate the stationary (late-time) training regime of single- and two-layer underparameterized linear neural networks within the continuum limit of stochastic gradient descent (SGD) for synthetic Gaussian data. In the case of a single-layer network in the weakly underparameterized regime, the spectrum of the noise covariance matrix deviates notably from the Hessian, which can be attributed to the broken detailed balance of SGD dynamics. The weight fluctuations are in this case generally anisotropic, but effectively experience an isotropic loss. For an underparameterized two-layer network, we describe the stochastic dynamics of the weights in each layer and analyze the associated stationary covariances. We identify the inter-layer coupling as a distinct source of anisotropy for the weight fluctuations. In contrast to the single-layer case, the weight fluctuations are effectively subject to an anisotropic loss, the flatness of which is inversely related to the fluctuation variance. We thereby provide an analytical derivation of the recently observed inverse variance-flatness relation in a model of a deep linear neural network.
Authors: Imad Eddine Marouf, Subhankar Roy, Enzo Tartaglione, St\'ephane Lathuili\`ere
Abstract: In this work, we study the problem of continual learning (CL) where the goal is to learn a model on a sequence of tasks, such that the data from the previous tasks becomes unavailable while learning on the current task data. CL is essentially a balancing act between being able to learn on the new task (i.e., plasticity) and maintaining the performance on the previously learned concepts (i.e., stability). Intending to address the stability-plasticity trade-off, we propose to perform weight-ensembling of the model parameters of the previous and current tasks. This weighted-ensembled model, which we call Continual Model Averaging (or CoMA), attains high accuracy on the current task by leveraging plasticity, while not deviating too far from the previous weight configuration, ensuring stability. We also propose an improved variant of CoMA, named Continual Fisher-weighted Model Averaging (or CoFiMA), that selectively weighs each parameter in the weights ensemble by leveraging the Fisher information of the weights of the model. Both variants are conceptually simple, easy to implement, and effective in attaining state-of-the-art performance on several standard CL benchmarks. Code is available at: https://github.com/IemProg/CoFiMA.
Authors: Yunfeng Fan, Wenchao Xu, Haozhao Wang, Fushuo Huo, Jinyu Chen, Song Guo
Abstract: Selecting proper clients to participate in each federated learning (FL) round is critical to effectively harness a broad range of distributed data. Existing client selection methods simply consider the mining of distributed uni-modal data, yet, their effectiveness may diminish in multi-modal FL (MFL) as the modality imbalance problem not only impedes the collaborative local training but also leads to a severe global modality-level bias. We empirically reveal that local training with a certain single modality may contribute more to the global model than training with all local modalities. To effectively exploit the distributed multiple modalities, we propose a novel Balanced Modality Selection framework for MFL (BMSFed) to overcome the modal bias. On the one hand, we introduce a modal enhancement loss during local training to alleviate local imbalance based on the aggregated global prototypes. On the other hand, we propose the modality selection aiming to select subsets of local modalities with great diversity and achieving global modal balance simultaneously. Our extensive experiments on audio-visual, colored-gray, and front-back datasets showcase the superiority of BMSFed over baselines and its effectiveness in multi-modal data exploitation.
Authors: Moritz Vinzent Seiler, Pascal Kerschke, Heike Trautmann
Abstract: In many recent works, the potential of Exploratory Landscape Analysis (ELA) features to numerically characterize, in particular, single-objective continuous optimization problems has been demonstrated. These numerical features provide the input for all kinds of machine learning tasks on continuous optimization problems, ranging, i.a., from High-level Property Prediction to Automated Algorithm Selection and Automated Algorithm Configuration. Without ELA features, analyzing and understanding the characteristics of single-objective continuous optimization problems is -- to the best of our knowledge -- very limited. Yet, despite their usefulness, as demonstrated in several past works, ELA features suffer from several drawbacks. These include, in particular, (1.) a strong correlation between multiple features, as well as (2.) its very limited applicability to multi-objective continuous optimization problems. As a remedy, recent works proposed deep learning-based approaches as alternatives to ELA. In these works, e.g., point-cloud transformers were used to characterize an optimization problem's fitness landscape. However, these approaches require a large amount of labeled training data. Within this work, we propose a hybrid approach, Deep-ELA, which combines (the benefits of) deep learning and ELA features. Specifically, we pre-trained four transformers on millions of randomly generated optimization problems to learn deep representations of the landscapes of continuous single- and multi-objective optimization problems. Our proposed framework can either be used out-of-the-box for analyzing single- and multi-objective continuous optimization problems, or subsequently fine-tuned to various tasks focussing on algorithm behavior and problem understanding.
Authors: Gb\`etondji J-S Dovonon, Michael M. Bronstein, Matt J. Kusner
Abstract: Transformer-based models have recently become wildly successful across a diverse set of domains. At the same time, recent work has shown empirically and theoretically that Transformers are inherently limited. Specifically, they argue that as model depth increases, Transformers oversmooth, i.e., inputs become more and more similar. A natural question is: How can Transformers achieve these successes given this shortcoming? In this work we test these observations empirically and theoretically and uncover a number of surprising findings. We find that there are cases where feature similarity increases but, contrary to prior results, this is not inevitable, even for existing pre-trained models. Theoretically, we show that smoothing behavior depends on the eigenspectrum of the value and projection weights. We verify this empirically and observe that the sign of layer normalization weights can influence this effect. Our analysis reveals a simple way to parameterize the weights of the Transformer update equations to influence smoothing behavior. We hope that our findings give ML researchers and practitioners additional insight into how to develop future Transformer-based models.
Authors: Tong Xie, Haoyu Li, Andrew Bai, Cho-Jui Hsieh
Abstract: Data attribution methods trace model behavior back to its training dataset, offering an effective approach to better understand ''black-box'' neural networks. While prior research has established quantifiable links between model output and training data in diverse settings, interpreting diffusion model outputs in relation to training samples remains underexplored. In particular, diffusion models operate over a sequence of timesteps instead of instantaneous input-output relationships in previous contexts, posing a significant challenge to extend existing frameworks to diffusion models directly. Notably, we present Diffusion-TracIn that incorporates this temporal dynamics and observe that samples' loss gradient norms are highly dependent on timestep. This trend leads to a prominent bias in influence estimation, and is particularly noticeable for samples trained on large-norm-inducing timesteps, causing them to be generally influential. To mitigate this effect, we introduce Diffusion-ReTrac as a re-normalized adaptation that enables the retrieval of training samples more targeted to the test sample of interest, facilitating a localized measurement of influence and considerably more intuitive visualization. We demonstrate the efficacy of our approach through various evaluation metrics and auxiliary tasks, reducing the amount of generally influential samples to $\frac{1}{3}$ of its original quantity.
Authors: Yuan-Heng Wang, Hoshin V. Gupta
Abstract: We investigate the applicability of machine learning technologies to the development of parsimonious, interpretable, catchment-scale hydrologic models using directed-graph architectures based on the mass-conserving perceptron (MCP) as the fundamental computational unit. Here, we focus on architectural complexity (depth) at a single location, rather than universal applicability (breadth) across large samples of catchments. The goal is to discover a minimal representation (numbers of cell-states and flow paths) that represents the dominant processes that can explain the input-state-output behaviors of a given catchment, with particular emphasis given to simulating the full range (high, medium, and low) of flow dynamics. We find that a HyMod Like architecture with three cell-states and two major flow pathways achieves such a representation at our study location, but that the additional incorporation of an input-bypass mechanism significantly improves the timing and shape of the hydrograph, while the inclusion of bi-directional groundwater mass exchanges significantly enhances the simulation of baseflow. Overall, our results demonstrate the importance of using multiple diagnostic metrics for model evaluation, while highlighting the need for properly selecting and designing the training metrics based on information-theoretic foundations that are better suited to extracting information across the full range of flow dynamics. This study sets the stage for interpretable regional-scale MCP-based hydrological modeling (using large sample data) by using neural architecture search to determine appropriate minimal representations for catchments in different hydroclimatic regimes.
Authors: Konstantin Donhauser, Javier Abad, Neha Hulkund, Fanny Yang
Abstract: We present a novel approach for differentially private data synthesis of protected tabular datasets, a relevant task in highly sensitive domains such as healthcare and government. Current state-of-the-art methods predominantly use marginal-based approaches, where a dataset is generated from private estimates of the marginals. In this paper, we introduce PrivPGD, a new generation method for marginal-based private data synthesis, leveraging tools from optimal transport and particle gradient descent. Our algorithm outperforms existing methods on a large range of datasets while being highly scalable and offering the flexibility to incorporate additional domain-specific constraints.
Authors: Mathilde Raynal, Carmela Troncoso
Abstract: Collaborative Machine Learning (CML) allows participants to jointly train a machine learning model while keeping their training data private. In many scenarios where CML is seen as the solution to privacy issues, such as health-related applications, safety is also a primary concern. To ensure that CML processes produce models that output correct and reliable decisions \emph{even in the presence of potentially untrusted participants}, researchers propose to use \textit{robust aggregators} to filter out malicious contributions that negatively influence the training process. In this work, we formalize the two prevalent forms of robust aggregators in the literature. We then show that neither can provide the intended protection: either they use distance-based metrics that cannot reliably identify malicious inputs to training; or use metrics based on the behavior of the loss function which create a conflict with the ability of CML participants to learn, i.e., they cannot eliminate the risk of compromise without preventing learning.
Authors: Peng Gao, Tao Yu, Fei Wang, Ru-Yue Yuan
Abstract: Designing distributed filter circuits (DFCs) is complex and time-consuming, involving setting and optimizing multiple hyperparameters. Traditional optimization methods, such as using the commercial finite element solver HFSS (High-Frequency Structure Simulator) to enumerate all parameter combinations with fixed steps and then simulate each combination, are not only time-consuming and labor-intensive but also rely heavily on the expertise and experience of electronics engineers, making it difficult to adapt to rapidly changing design requirements. Additionally, these commercial tools struggle with precise adjustments when parameters are sensitive to numerical changes, resulting in limited optimization effectiveness. This study proposes a novel end-to-end automated method for DFC design. The proposed method harnesses reinforcement learning (RL) algorithms, eliminating the dependence on the design experience of engineers. Thus, it significantly reduces the subjectivity and constraints associated with circuit design. The experimental findings demonstrate clear improvements in design efficiency and quality when comparing the proposed method with traditional engineer-driven methods. Furthermore, the proposed method achieves superior performance when designing complex or rapidly evolving DFCs, highlighting the substantial potential of RL in circuit design automation. In particular, compared to the existing DFC automation design method CircuitGNN, our method achieves an average performance improvement of 8.72%. Additionally, the execution efficiency of our method is 2000 times higher than CircuitGNN on the CPU and 241 times higher on the GPU.
Authors: Minyoung Huh, Brian Cheung, Jeremy Bernstein, Phillip Isola, Pulkit Agrawal
Abstract: The scalability of deep learning models is fundamentally limited by computing resources, memory, and communication. Although methods like low-rank adaptation (LoRA) have reduced the cost of model finetuning, its application in model pre-training remains largely unexplored. This paper explores extending LoRA to model pre-training, identifying the inherent constraints and limitations of standard LoRA in this context. We introduce LoRA-the-Explorer (LTE), a novel bi-level optimization algorithm designed to enable parallel training of multiple low-rank heads across computing nodes, thereby reducing the need for frequent synchronization. Our approach includes extensive experimentation on vision transformers using various vision datasets, demonstrating that LTE is competitive with standard pre-training.
Authors: Amir Hagai, Yair Weiss
Abstract: The ability to fool deep learning classifiers with tiny perturbations of the input has lead to the development of adversarial training in which the loss with respect to adversarial examples is minimized in addition to the training examples. While adversarial training improves the robustness of the learned classifiers, the procedure is computationally expensive, sensitive to hyperparameters and may still leave the classifier vulnerable to other types of small perturbations. In this paper we compare the performance of adversarial training to that of the simple 1 Nearest Neighbor (1NN) classifier. We prove that under reasonable assumptions, the 1NN classifier will be robust to {\em any} small image perturbation of the training images. In experiments with 135 different binary image classification problems taken from CIFAR10, MNIST and Fashion-MNIST we find that 1NN outperforms TRADES (a powerful adversarial training algorithm) in terms of average adversarial accuracy. In additional experiments with 69 robust models taken from the current adversarial robustness leaderboard, we find that 1NN outperforms almost all of them in terms of robustness to perturbations that are only slightly different from those used during training. Taken together, our results suggest that modern adversarial training methods still fall short of the robustness of the simple 1NN classifier. our code can be found at \url{https://github.com/amirhagai/On-Adversarial-Training-And-The-1-Nearest-Neighbor-Classifier} \keywords{Adversarial training}
URLs: https://github.com/amirhagai/On-Adversarial-Training-And-The-1-Nearest-Neighbor-Classifier
Authors: Yifan Yang, Ali Payani, Parinaz Naghizadeh
Abstract: Generalization error bounds from learning theory provide statistical guarantees on how well an algorithm will perform on previously unseen data. In this paper, we characterize the impacts of data non-IIDness due to censored feedback (a.k.a. selective labeling bias) on such bounds. We first derive an extension of the well-known Dvoretzky-Kiefer-Wolfowitz (DKW) inequality, which characterizes the gap between empirical and theoretical CDFs given IID data, to problems with non-IID data due to censored feedback. We then use this CDF error bound to provide a bound on the generalization error guarantees of a classifier trained on such non-IID data. We show that existing generalization error bounds (which do not account for censored feedback) fail to correctly capture the model's generalization guarantees, verifying the need for our bounds. We further analyze the effectiveness of (pure and bounded) exploration techniques, proposed by recent literature as a way to alleviate censored feedback, on improving our error bounds. Together, our findings illustrate how a decision maker should account for the trade-off between strengthening the generalization guarantees of an algorithm and the costs incurred in data collection when future data availability is limited by censored feedback.
Authors: Daniele Meli
Abstract: Online unsupervised detection of anomalies is crucial to guarantee the correct operation of cyber-physical systems and the safety of humans interacting with them. State-of-the-art approaches based on deep learning via neural networks achieve outstanding performance at anomaly recognition, evaluating the discrepancy between a normal model of the system (with no anomalies) and the real-time stream of sensor time series. However, large training data and time are typically required, and explainability is still a challenge to identify the root of the anomaly and implement predictive maintainance. In this paper, we use causal discovery to learn a normal causal graph of the system, and we evaluate the persistency of causal links during real-time acquisition of sensor data to promptly detect anomalies. On two benchmark anomaly detection datasets, we show that our method has higher training efficiency, outperforms the accuracy of state-of-the-art neural architectures and correctly identifies the sources of >10 different anomalies. The code is at https://github.com/Isla-lab/causal_anomaly_detection.
Authors: Siqi Feng, Rui Yao, Stephane Hess, Ricardo A. Daziano, Timothy Brathwaite, Joan Walker, Shenhao Wang
Abstract: Deep neural networks (DNNs) frequently present behaviorally irregular patterns, significantly limiting their practical potentials and theoretical validity in travel behavior modeling. This study proposes strong and weak behavioral regularities as novel metrics to evaluate the monotonicity of individual demand functions (known as the "law of demand"), and further designs a constrained optimization framework with six gradient regularizers to enhance DNNs' behavioral regularity. The proposed framework is applied to travel survey data from Chicago and London to examine the trade-off between predictive power and behavioral regularity for large vs. small sample scenarios and in-domain vs. out-of-domain generalizations. The results demonstrate that, unlike models with strong behavioral foundations such as the multinomial logit, the benchmark DNNs cannot guarantee behavioral regularity. However, gradient regularization (GR) increases DNNs' behavioral regularity by around 6 percentage points (pp) while retaining their relatively high predictive power. In the small sample scenario, GR is more effective than in the large sample scenario, simultaneously improving behavioral regularity by about 20 pp and log-likelihood by around 1.7%. Comparing with the in-domain generalization of DNNs, GR works more effectively in out-of-domain generalization: it drastically improves the behavioral regularity of poorly performing benchmark DNNs by around 65 pp, indicating the criticality of behavioral regularization for enhancing model transferability and application in forecasting. Moreover, the proposed framework is applicable to other NN-based choice models such as TasteNets. Future studies could use behavioral regularity as a metric along with log-likelihood in evaluating travel demand models, and investigate other methods to further enhance behavioral regularity when adopting complex machine learning models.
Authors: Chenxing Hong, Yan Jin, Zhiqi Kang, Yizhou Chen, Mengke Li, Yang Lu, Hanzi Wang
Abstract: Existing continual learning literature relies heavily on a strong assumption that tasks arrive with a balanced data stream, which is often unrealistic in real-world applications. In this work, we explore task-imbalanced continual learning (TICL) scenarios where the distribution of task data is non-uniform across the whole learning process. We find that imbalanced tasks significantly challenge the capability of models to control the trade-off between stability and plasticity from the perspective of recent prompt-based continual learning methods. On top of the above finding, we propose Dynamically Anchored Prompting (DAP), a prompt-based method that only maintains a single general prompt to adapt to the shifts within a task stream dynamically. This general prompt is regularized in the prompt space with two specifically designed prompt anchors, called boosting anchor and stabilizing anchor, to balance stability and plasticity in TICL. Remarkably, DAP achieves this balance by only storing a prompt across the data stream, therefore offering a substantial advantage in rehearsal-free CL. Extensive experiments demonstrate that the proposed DAP results in 4.5% to 15% absolute improvements over state-of-the-art methods on benchmarks under task-imbalanced settings. Our code is available at https://github.com/chenxing6666/DAP
Authors: Padmanaba Srinivasan, William Knottenbelt
Abstract: Offline reinforcement learning (RL) algorithms are applied to learn performant, well-generalizing policies when provided with a static dataset of interactions. Many recent approaches to offline RL have seen substantial success, but with one key caveat: they demand substantial per-dataset hyperparameter tuning to achieve reported performance, which requires policy rollouts in the environment to evaluate; this can rapidly become cumbersome. Furthermore, substantial tuning requirements can hamper the adoption of these algorithms in practical domains. In this paper, we present TD3 with Behavioral Supervisor Tuning (TD3-BST), an algorithm that trains an uncertainty model and uses it to guide the policy to select actions within the dataset support. TD3-BST can learn more effective policies from offline datasets compared to previous methods and achieves the best performance across challenging benchmarks without requiring per-dataset tuning.
Authors: Claudio Bellei, Muhua Xu, Ross Phillips, Tom Robinson, Mark Weber, Tim Kaler, Charles E. Leiserson, Arvind, Jie Chen
Abstract: Subgraph representation learning is a technique for analyzing local structures (or shapes) within complex networks. Enabled by recent developments in scalable Graph Neural Networks (GNNs), this approach encodes relational information at a subgroup level (multiple connected nodes) rather than at a node level of abstraction. We posit that certain domain applications, such as anti-money laundering (AML), are inherently subgraph problems and mainstream graph techniques have been operating at a suboptimal level of abstraction. This is due in part to the scarcity of annotated datasets of real-world size and complexity, as well as the lack of software tools for managing subgraph GNN workflows at scale. To enable work in fundamental algorithms as well as domain applications in AML and beyond, we introduce Elliptic2, a large graph dataset containing 122K labeled subgraphs of Bitcoin clusters within a background graph consisting of 49M node clusters and 196M edge transactions. The dataset provides subgraphs known to be linked to illicit activity for learning the set of "shapes" that money laundering exhibits in cryptocurrency and accurately classifying new criminal activity. Along with the dataset we share our graph techniques, software tooling, promising early experimental results, and new domain insights already gleaned from this approach. Taken together, we find immediate practical value in this approach and the potential for a new standard in anti-money laundering and forensic analytics in cryptocurrencies and other financial networks.
Authors: Junxiang Wang, Liang Zhao
Abstract: We introduce GraphSL, a new library for studying the graph source localization problem. graph diffusion and graph source localization are inverse problems in nature: graph diffusion predicts information diffusions from information sources, while graph source localization predicts information sources from information diffusions. GraphSL facilitates the exploration of various graph diffusion models for simulating information diffusions and enables the evaluation of cutting-edge source localization approaches on established benchmark datasets. The source code of GraphSL is made available at Github Repository (https://github.com/xianggebenben/GraphSL). Bug reports and feedback can be directed to the Github issues page (https://github.com/xianggebenben/GraphSL/issues).
URLs: https://github.com/xianggebenben/GraphSL)., https://github.com/xianggebenben/GraphSL/issues).
Authors: Zirou Qiu, Abhijin Adiga, Madhav V. Marathe, S. S. Ravi, Daniel J. Rosenkrantz, Richard E. Stearns, Anil Vullikanti
Abstract: Networked dynamical systems are widely used as formal models of real-world cascading phenomena, such as the spread of diseases and information. Prior research has addressed the problem of learning the behavior of an unknown dynamical system when the underlying network has a single layer. In this work, we study the learnability of dynamical systems over multilayer networks, which are more realistic and challenging. First, we present an efficient PAC learning algorithm with provable guarantees to show that the learner only requires a small number of training examples to infer an unknown system. We further provide a tight analysis of the Natarajan dimension which measures the model complexity. Asymptotically, our bound on the Nararajan dimension is tight for almost all multilayer graphs. The techniques and insights from our work provide the theoretical foundations for future investigations of learning problems for multilayer dynamical systems.
Authors: Runjie Yan, Kailu Wu, Kaisheng Ma
Abstract: Recent advancements in Text-to-3D generation have yielded remarkable progress, particularly through methods that rely on Score Distillation Sampling (SDS). While SDS exhibits the capability to create impressive 3D assets, it is hindered by its inherent maximum-likelihood-seeking essence, resulting in limited diversity in generation outcomes. In this paper, we discover that the Denoise Diffusion Implicit Models (DDIM) generation process (\ie PF-ODE) can be succinctly expressed using an analogue of SDS loss. One step further, one can see SDS as a generalized DDIM generation process. Following this insight, we show that the noise sampling strategy in the noise addition stage significantly restricts the diversity of generation results. To address this limitation, we present an innovative noise sampling approach and introduce a novel text-to-3D method called Flow Score Distillation (FSD). Our validation experiments across various text-to-image Diffusion Models demonstrate that FSD substantially enhances generation diversity without compromising quality.
Authors: Rosario Messana, Rui Chen, Andrea Lodi
Abstract: We consider solving a combinatorial optimization problem with an unknown linear constraint using a membership oracle that, given a solution, determines whether it is feasible or infeasible with absolute certainty. The goal of the decision maker is to find the best possible solution subject to a budget on the number of oracle calls. Inspired by active learning based on Support Vector Machines (SVMs), we adapt a classical framework in order to solve the problem by learning and exploiting a surrogate linear constraint. The resulting new framework includes training a linear separator on the labeled points and selecting new points to be labeled, which is achieved by applying a sampling strategy and solving a 0-1 integer linear program. Following the active learning literature, one can consider using SVM as a linear classifier and the information-based sampling strategy known as Simple margin. We improve on both sides: we propose an alternative sampling strategy based on mixed-integer quadratic programming and a linear separation method inspired by an algorithm for convex optimization in the oracle model. We conduct experiments on the pure knapsack problem and on a college study plan problem from the literature to show how different linear separation methods and sampling strategies influence the quality of the results in terms of objective value.
Authors: Fatemeh Nassajian Mojarrad, Lorenzo Bini, Thomas Matthes, St\'ephane Marchand-Maillet
Abstract: In the complex landscape of hematologic samples such as peripheral blood or bone marrow derived from flow cytometry (FC) data, cell-level prediction presents profound challenges. This work explores injecting hierarchical prior knowledge into graph neural networks (GNNs) for single-cell multi-class classification of tabular cellular data. By representing the data as graphs and encoding hierarchical relationships between classes, we propose our hierarchical plug-in method to be applied to several GNN models, namely, FCHC-GNN, and effectively designed to capture neighborhood information crucial for single-cell FC domain. Extensive experiments on our cohort of 19 distinct patients, demonstrate that incorporating hierarchical biological constraints boosts performance significantly across multiple metrics compared to baseline GNNs without such priors. The proposed approach highlights the importance of structured inductive biases for gaining improved generalization in complex biological prediction tasks.
Authors: Boje Deforce, Bart Baesens, Estefan\'ia Serral Asensio
Abstract: The recent surge in foundation models for natural language processing and computer vision has fueled innovation across various domains. Inspired by this progress, we explore the potential of foundation models for time-series forecasting in smart agriculture, a field often plagued by limited data availability. Specifically, this work presents a novel application of $\texttt{TimeGPT}$, a state-of-the-art (SOTA) time-series foundation model, to predict soil water potential ($\psi_\mathrm{soil}$), a key indicator of field water status that is typically used for irrigation advice. Traditionally, this task relies on a wide array of input variables. We explore $\psi_\mathrm{soil}$'s ability to forecast $\psi_\mathrm{soil}$ in: ($i$) a zero-shot setting, ($ii$) a fine-tuned setting relying solely on historic $\psi_\mathrm{soil}$ measurements, and ($iii$) a fine-tuned setting where we also add exogenous variables to the model. We compare $\texttt{TimeGPT}$'s performance to established SOTA baseline models for forecasting $\psi_\mathrm{soil}$. Our results demonstrate that $\texttt{TimeGPT}$ achieves competitive forecasting accuracy using only historical $\psi_\mathrm{soil}$ data, highlighting its remarkable potential for agricultural applications. This research paves the way for foundation time-series models for sustainable development in agriculture by enabling forecasting tasks that were traditionally reliant on extensive data collection and domain expertise.
Authors: Andrei Margeloiu, Adri\'an Bazaga, Nikola Simidjievski, Pietro Li\`o, Mateja Jamnik
Abstract: Tabular data is prevalent in many critical domains, yet it is often challenging to acquire in large quantities. This scarcity usually results in poor performance of machine learning models on such data. Data augmentation, a common strategy for performance improvement in vision and language tasks, typically underperforms for tabular data due to the lack of explicit symmetries in the input space. To overcome this challenge, we introduce TabMDA, a novel method for manifold data augmentation on tabular data. This method utilises a pre-trained in-context model, such as TabPFN, to map the data into an embedding space. TabMDA performs label-invariant transformations by encoding the data multiple times with varied contexts. This process explores the learned embedding space of the underlying in-context models, thereby enlarging the training dataset. TabMDA is a training-free method, making it applicable to any classifier. We evaluate TabMDA on five standard classifiers and observe significant performance improvements across various tabular datasets. Our results demonstrate that TabMDA provides an effective way to leverage information from pre-trained in-context models to enhance the performance of downstream classifiers. Code is available at https://github.com/AdrianBZG/TabMDA.
Authors: Saber Malekmohammadi, Yaoliang Yu, Yang Cao
Abstract: High utility and rigorous data privacy are of the main goals of a federated learning (FL) system, which learns a model from the data distributed among some clients. The latter has been tried to achieve by using differential privacy in FL (DPFL). There is often heterogeneity in clients privacy requirements, and existing DPFL works either assume uniform privacy requirements for clients or are not applicable when server is not fully trusted (our setting). Furthermore, there is often heterogeneity in batch and/or dataset size of clients, which as shown, results in extra variation in the DP noise level across clients model updates. With these sources of heterogeneity, straightforward aggregation strategies, e.g., assigning clients aggregation weights proportional to their privacy parameters will lead to lower utility. We propose Robust-HDP, which efficiently estimates the true noise level in clients model updates and reduces the noise-level in the aggregated model updates considerably. Robust-HDP improves utility and convergence speed, while being safe to the clients that may maliciously send falsified privacy parameter to server. Extensive experimental results on multiple datasets and our theoretical analysis confirm the effectiveness of Robust-HDP. Our code can be found here.
Authors: Rikako Kono, Keisuke Fujii
Abstract: In professional basketball, the accurate prediction of scoring opportunities based on strategic decision-making is crucial for spatial and player evaluations. However, traditional models often face challenges in accounting for the complexities of off-ball movements, which are essential for comprehensive performance evaluations. In this study, we propose two mathematical models to predict off-ball scoring opportunities in basketball, considering pass-to-score and dribble-to-score sequences: the Ball Movement for Off-ball Scoring (BMOS) and the Ball Intercept and Movement for Off-ball Scoring (BIMOS) models. The BMOS model adapts principles from the Off-Ball Scoring Opportunities (OBSO) model, originally designed for soccer, to basketball, whereas the BIMOS model also incorporates the likelihood of interception during ball movements. We evaluated these models using player tracking data from 630 NBA games in the 2015-2016 regular season, demonstrating that the BIMOS model outperforms the BMOS model in terms of team scoring prediction accuracy, while also highlighting its potential for further development. Overall, the BIMOS model provides valuable insights for tactical analysis and player evaluation in basketball.
Authors: Xiyuan Wei, Fanjiang Ye, Ori Yonay, Xingyu Chen, Baixi Sun, Dingwen Tao, Tianbao Yang
Abstract: Existing studies of training state-of-the-art Contrastive Language-Image Pretraining (CLIP) models on large-scale data involve hundreds of or even thousands of GPUs due to the requirement of a large batch size. However, such a large amount of resources is not accessible to most people. While advanced compositional optimization techniques for optimizing global contrastive losses have been demonstrated effective for removing the requirement of large batch size, their performance on large-scale data remains underexplored and not optimized. To bridge the gap, this paper explores several aspects of CLIP training with limited resources (e.g., up to tens of GPUs). First, we introduce FastCLIP, a general CLIP training framework built on advanced compositional optimization techniques while designed and optimized for the distributed setting. Our framework is equipped with an efficient gradient reduction strategy to reduce communication overhead. Second, to further boost training efficiency, we investigate three components of the framework from an optimization perspective: the schedule of the inner learning rate, the update rules of the temperature parameter and the model parameters, respectively. Experiments on different strategies for each component shed light on how to conduct CLIP training more efficiently. Finally, we benchmark the performance of FastCLIP and the state-of-the-art training baseline (OpenCLIP) on different compute scales up to 32 GPUs on 8 nodes, and three data scales ranging from 2.7 million, 9.1 million to 315 million image-text pairs to demonstrate the significant improvement of FastCLIP in the resource-limited setting. We release the code of FastCLIP at https://github.com/Optimization-AI/fast_clip .
Authors: Bruce D. Lee, Leonardo F. Toso, Thomas T. Zhang, James Anderson, Nikolai Matni
Abstract: Representation learning is a powerful tool that enables learning over large multitudes of agents or domains by enforcing that all agents operate on a shared set of learned features. However, many robotics or controls applications that would benefit from collaboration operate in settings with changing environments and goals, whereas most guarantees for representation learning are stated for static settings. Toward rigorously establishing the benefit of representation learning in dynamic settings, we analyze the regret of multi-task representation learning for linear-quadratic control. This setting introduces unique challenges. Firstly, we must account for and balance the $\textit{misspecification}$ introduced by an approximate representation. Secondly, we cannot rely on the parameter update schemes of single-task online LQR, for which least-squares often suffices, and must devise a novel scheme to ensure sufficient improvement. We demonstrate that for settings where exploration is "benign", the regret of any agent after $T$ timesteps scales as $\tilde O(\sqrt{T/H})$, where $H$ is the number of agents. In settings with "difficult" exploration, the regret scales as $\tilde O(\sqrt{d_u d_\theta} \sqrt{T} + T^{3/4}/H^{1/5})$, where $d_x$ is the state-space dimension, $d_u$ is the input dimension, and $d_\theta$ is the task-specific parameter count. In both cases, by comparing to the minimax single-task regret $O(\sqrt{d_x d_u^2}\sqrt{T})$, we see a benefit of a large number of agents. Notably, in the difficult exploration case, by sharing a representation across tasks, the effective task-specific parameter count can often be small $d_\theta < d_x d_u$. Lastly, we provide numerical validation of the trends we predict.
Authors: Federico Tessari, Neville Hogan
Abstract: The advancement in computational power and hardware efficiency enabled the tackling of increasingly complex and high-dimensional problems. While artificial intelligence (AI) achieved remarkable results, the interpretability of high-dimensional solutions remains challenging. A critical issue is the comparison of multidimensional quantities, which is essential in techniques like Principal Component Analysis (PCA), or k-means clustering. Common metrics such as cosine similarity, Euclidean distance, and Manhattan distance are often used for such comparisons - for example in muscular synergies of the human motor control system. However, their applicability and interpretability diminish as dimensionality increases. This paper provides a comprehensive analysis of the effects of dimensionality on these metrics. Our results reveal significant limitations of cosine similarity, particularly its dependency on the dimensionality of the vectors, leading to biased and less interpretable outcomes. To address this, we introduce the Dimension Insensitive Euclidean Metric (DIEM) which demonstrates superior robustness and generalizability across dimensions. DIEM maintains consistent variability and eliminates the biases observed in traditional metrics, making it a reliable tool for high-dimensional comparisons. This novel metric has the potential to replace cosine similarity, providing a more accurate and insightful method to analyze multidimensional data in fields ranging from neuromotor control to machine and deep learning.
Authors: Achintya Kundu, Rhui Dih Lee, Laura Wynter, Raghu Kiran Ganti, Mayank Mishra
Abstract: Padding is often used in tuning LLM models by adding special tokens to shorter training examples to match the length of the longest sequence in each batch. While this ensures uniformity for batch processing, it introduces inefficiencies by including irrelevant padding tokens in the computation and wastes GPU resources. On the other hand, the Hugging Face SFT trainer offers the option to use packing to combine multiple training examples up to the maximum sequence length. This allows for maximal utilization of GPU resources. However, without proper masking of each packed training example, attention will not be computed correctly when using SFT trainer. We enable and then analyse packing and Flash Attention with proper attention masking of each example and show the benefits of this training paradigm.
Authors: GaoXiang Zhao, Li Zhou, XiaoQiang Wang
Abstract: Long time series forecasting aims to utilize historical information to forecast future states over extended horizons. Traditional RNN-based series forecasting methods struggle to effectively address long-term dependencies and gradient issues in long time series problems. Recently, SegRNN has emerged as a leading RNN-based model tailored for long-term series forecasting, demonstrating state-of-the-art performance while maintaining a streamlined architecture through innovative segmentation and parallel decoding techniques. Nevertheless, SegRNN has several limitations: its fixed segmentation disrupts data continuity and fails to effectively leverage information across different segments, the segmentation strategy employed by SegRNN does not fundamentally address the issue of information loss within the recurrent structure. To address these issues, we propose the MSegRNN method with three key enhancements: we introduce an implicit segmentation structure to decompose the time series and map it to segmented hidden states, resulting in denser information exchange during the segmentation phase. Additionally, we incorporate residual structures in the encoding layer to mitigate information loss within the recurrent structure. To extract information more effectively, we further integrate the Mamba architecture to enhance time series information extraction. Experiments on several real-world long time series forecasting datasets demonstrate that our model surpasses the performance of current state-of-the-art models.
Authors: Francisco Caldas, Cl\'audia Soares
Abstract: The increasing volume of space objects in Earth's orbit presents a significant challenge for Space Situational Awareness (SSA). And in particular, accurate orbit prediction is crucial to anticipate the position and velocity of space objects, for collision avoidance and space debris mitigation. When performing Orbit Prediction (OP), it is necessary to consider the impact of non-conservative forces, such as atmospheric drag and gravitational perturbations, that contribute to uncertainty around the future position of spacecraft and space debris alike. Conventional propagator methods like the SGP4 inadequately account for these forces, while numerical propagators are able to model the forces at a high computational cost. To address these limitations, we propose an orbit prediction algorithm utilizing machine learning. This algorithm forecasts state vectors on a spacecraft using past positions and environmental variables like atmospheric density from external sources. The orbital data used in the paper is gathered from precision ephemeris data from the International Laser Ranging Service (ILRS), for the period of almost a year. We show how the use of machine learning and time-series techniques can produce low positioning errors at a very low computational cost, thus significantly improving SSA capabilities by providing faster and reliable orbit determination for an ever increasing number of space objects.
Authors: Kai Guo, Zewen Liu, Zhikai Chen, Hongzhi Wen, Wei Jin, Jiliang Tang, Yi Chang
Abstract: Large Language Models (LLMs) have demonstrated remarkable performance across various natural language processing tasks. Recently, several LLMs-based pipelines have been developed to enhance learning on graphs with text attributes, showcasing promising performance. However, graphs are well-known to be susceptible to adversarial attacks and it remains unclear whether LLMs exhibit robustness in learning on graphs. To address this gap, our work aims to explore the potential of LLMs in the context of adversarial attacks on graphs. Specifically, we investigate the robustness against graph structural and textual perturbations in terms of two dimensions: LLMs-as-Enhancers and LLMs-as-Predictors. Through extensive experiments, we find that, compared to shallow models, both LLMs-as-Enhancers and LLMs-as-Predictors offer superior robustness against structural and textual attacks.Based on these findings, we carried out additional analyses to investigate the underlying causes. Furthermore, we have made our benchmark library openly available to facilitate quick and fair evaluations, and to encourage ongoing innovative research in this field.
Authors: Chengzhi Lin, Shuchang Liu, Chuyuan Wang, Yongqi Liu
Abstract: Accurately predicting watch time is crucial for optimizing recommendations and user experience in short video platforms. However, existing methods that estimate a single average watch time often fail to capture the inherent uncertainty and diversity in user engagement patterns. In this paper, we propose the Conditional Quantile Estimation (CQE) framework to model the entire conditional distribution of watch time. Using quantile regression, CQE characterizes the complex watch-time distribution for each user-video pair, providing a flexible and comprehensive approach to understanding user behavior. We further design multiple strategies to combine the quantile estimates, adapting to different recommendation scenarios and user preferences. Extensive offline experiments and online A/B tests demonstrate the superiority of CQE in watch time prediction and user engagement modeling. In particular, the online deployment of CQE in KuaiShow has led to significant improvements in key evaluation metrics, including active days, active users, engagement duration, and video view counts. These results highlight the practical impact of our proposed approach in enhancing the user experience and overall performance of the short video recommendation system. The code will be released after publication.
Authors: Tobias Kerner
Abstract: There are many cases where LLMs are used for specific tasks in a single domain. These usually require less general, but more domain-specific knowledge. Highly capable, general-purpose state-of-the-art language models like GPT-4 or Claude-3-opus can often be used for such tasks, but they are very large and cannot be run locally, even if they were not proprietary. This can be a problem when working with sensitive data. This paper focuses on domain-specific and mixed-domain pretraining as potentially more efficient methods than general pretraining for specialized language models. We will take a look at work related to domain-specific pretraining, specifically in the medical area, and compare benchmark results of specialized language models to general-purpose language models.
Authors: Senthooran Rajamanoharan, Tom Lieberum, Nicolas Sonnerat, Arthur Conmy, Vikrant Varma, J\'anos Kram\'ar, Neel Nanda
Abstract: Sparse autoencoders (SAEs) are a promising unsupervised approach for identifying causally relevant and interpretable linear features in a language model's (LM) activations. To be useful for downstream tasks, SAEs need to decompose LM activations faithfully; yet to be interpretable the decomposition must be sparse -- two objectives that are in tension. In this paper, we introduce JumpReLU SAEs, which achieve state-of-the-art reconstruction fidelity at a given sparsity level on Gemma 2 9B activations, compared to other recent advances such as Gated and TopK SAEs. We also show that this improvement does not come at the cost of interpretability through manual and automated interpretability studies. JumpReLU SAEs are a simple modification of vanilla (ReLU) SAEs -- where we replace the ReLU with a discontinuous JumpReLU activation function -- and are similarly efficient to train and run. By utilising straight-through-estimators (STEs) in a principled manner, we show how it is possible to train JumpReLU SAEs effectively despite the discontinuous JumpReLU function introduced in the SAE's forward pass. Similarly, we use STEs to directly train L0 to be sparse, instead of training on proxies such as L1, avoiding problems like shrinkage.
Authors: Ziqun Chen, Kechao Cai, Zhuoyue Chen, Jinbei Zhang, John C. S. Lui
Abstract: We study the stochastic combinatorial semi-bandit problem with unrestricted feedback delays under merit-based fairness constraints. This is motivated by applications such as crowdsourcing, and online advertising, where immediate feedback is not immediately available and fairness among different choices (or arms) is crucial. We consider two types of unrestricted feedback delays: reward-independent delays where the feedback delays are independent of the rewards, and reward-dependent delays where the feedback delays are correlated with the rewards. Furthermore, we introduce merit-based fairness constraints to ensure a fair selection of the arms. We define the reward regret and the fairness regret and present new bandit algorithms to select arms under unrestricted feedback delays based on their merits. We prove that our algorithms all achieve sublinear expected reward regret and expected fairness regret, with a dependence on the quantiles of the delay distribution. We also conduct extensive experiments using synthetic and real-world data and show that our algorithms can fairly select arms with different feedback delays.
Authors: Ahmet Zahid Balc{\i}o\u{g}lu, Emil Carlsson, Fredrik D. Johansson
Abstract: Bandit algorithms hold great promise for improving personalized decision-making but are notoriously sample-hungry. In most health applications, it is infeasible to fit a new bandit for each patient, and observable variables are often insufficient to determine optimal treatments, ruling out applying contextual bandits learned from multiple patients. Latent bandits offer both rapid exploration and personalization beyond what context variables can reveal but require that a latent variable model can be learned consistently. In this work, we propose bandit algorithms based on nonlinear independent component analysis that can be provably identified from observational data to a degree sufficient to infer the optimal action in a new bandit instance consistently. We verify this strategy in simulated data, showing substantial improvement over learning independent multi-armed bandits for every instance.
Authors: Xiaoyu Tan, Bin Li, Xihe Qiu, Jingjing Huang, Yinghui Xu, Wei Chu
Abstract: Integrating deep neural networks with the Hawkes process has significantly improved predictive capabilities in finance, health informatics, and information technology. Nevertheless, these models often face challenges in real-world settings, particularly due to substantial label noise. This issue is of significant concern in the medical field, where label noise can arise from delayed updates in electronic medical records or misdiagnoses, leading to increased prediction risks. Our research indicates that deep Hawkes process models exhibit reduced robustness when dealing with label noise, particularly when it affects both event types and timing. To address these challenges, we first investigate the influence of label noise in approximated intensity functions and present a novel framework, the Robust Deep Hawkes Process (RDHP), to overcome the impact of label noise on the intensity function of Hawkes models, considering both the events and their occurrences. We tested RDHP using multiple open-source benchmarks with synthetic noise and conducted a case study on obstructive sleep apnea-hypopnea syndrome (OSAHS) in a real-world setting with inherent label noise. The results demonstrate that RDHP can effectively perform classification and regression tasks, even in the presence of noise related to events and their timing. To the best of our knowledge, this is the first study to successfully address both event and time label noise in deep Hawkes process models, offering a promising solution for medical applications, specifically in diagnosing OSAHS.
Authors: Alessandro De Carlo, Enea Parimbelli, Nicola Melillo, Giovanna Nicora
Abstract: Explainable Artificial Intelligence (XAI) is central to the debate on integrating Artificial Intelligence (AI) and Machine Learning (ML) algorithms into clinical practice. High-performing AI/ML models, such as ensemble learners and deep neural networks, often lack interpretability, hampering clinicians' trust in their predictions. To address this, XAI techniques are being developed to describe AI/ML predictions in human-understandable terms. One promising direction is the adaptation of sensitivity analysis (SA) and global sensitivity analysis (GSA), which inherently rank model inputs by their impact on predictions. Here, we introduce a novel delta-XAI method that provides local explanations of ML model predictions by extending the delta index, a GSA metric. The delta-XAI index assesses the impact of each feature's value on the predicted output for individual instances in both regression and classification problems. We formalize the delta-XAI index and provide code for its implementation. The delta-XAI method was evaluated on simulated scenarios using linear regression models, with Shapley values serving as a benchmark. Results showed that the delta-XAI index is generally consistent with Shapley values, with notable discrepancies in models with highly impactful or extreme feature values. The delta-XAI index demonstrated higher sensitivity in detecting dominant features and handling extreme feature values. Qualitatively, the delta-XAI provides intuitive explanations by leveraging probability density functions, making feature rankings clearer and more explainable for practitioners. Overall, the delta-XAI method appears promising for robustly obtaining local explanations of ML model predictions. Further investigations in real-world clinical settings will be conducted to evaluate its impact on AI-assisted clinical workflows.
Authors: Subhajit Patra, Sonali Panda, Bikram Keshari Parida, Mahima Arya, Kurt Jacobs, Denys I. Bondar, Abhijit Sen
Abstract: Physics-informed neural networks have proven to be a powerful tool for solving differential equations, leveraging the principles of physics to inform the learning process. However, traditional deep neural networks often face challenges in achieving high accuracy without incurring significant computational costs. In this work, we implement the Physics-Informed Kolmogorov-Arnold Neural Networks (PIKAN) through efficient-KAN and WAV-KAN, which utilize the Kolmogorov-Arnold representation theorem. PIKAN demonstrates superior performance compared to conventional deep neural networks, achieving the same level of accuracy with fewer layers and reduced computational overhead. We explore both B-spline and wavelet-based implementations of PIKAN and benchmark their performance across various ordinary and partial differential equations using unsupervised (data-free) and supervised (data-driven) techniques. For certain differential equations, the data-free approach suffices to find accurate solutions, while in more complex scenarios, the data-driven method enhances the PIKAN's ability to converge to the correct solution. We validate our results against numerical solutions and achieve $99 \%$ accuracy in most scenarios.
Authors: Rahul Karmakar, Udita Ghosh, Arpita Pal, Sattwiki Dey, Debraj Malik, Priyabrata Sain
Abstract: Heart disease is a serious global health issue that claims millions of lives every year. Early detection and precise prediction are critical to the prevention and successful treatment of heart related issues. A lot of research utilizes machine learning (ML) models to forecast cardiac disease and obtain early detection. In order to do predictive analysis on "Heart disease health indicators " dataset. We employed five machine learning methods in this paper: Decision Tree (DT), Random Forest (RF), Linear Discriminant Analysis, Extra Tree Classifier, and AdaBoost. The model is further examined using various feature selection (FS) techniques. To enhance the baseline model, we have separately applied four FS techniques: Sequential Forward FS, Sequential Backward FS, Correlation Matrix, and Chi2. Lastly, K means SMOTE oversampling is applied to the models to enable additional analysis. The findings show that when it came to predicting heart disease, ensemble approaches in particular, random forests performed better than individual classifiers. The presence of smoking, blood pressure, cholesterol, and physical inactivity were among the major predictors that were found. The accuracy of the Random Forest and Decision Tree model was 99.83%. This paper demonstrates how machine learning models can improve the accuracy of heart disease prediction, especially when using ensemble methodologies. The models provide a more accurate risk assessment than traditional methods since they incorporate a large number of factors and complex algorithms.
Authors: Weizhi Zhang, Liangwei Yang, Zihe Song, Henry Peng Zou, Ke Xu, Liancheng Fang, Philip S. Yu
Abstract: The efficiency and scalability of graph convolution networks (GCNs) in training recommender systems (RecSys) have been persistent concerns, hindering their deployment in real-world applications. This paper presents a critical examination of the necessity of graph convolutions during the training phase and introduces an innovative alternative: the Light Post-Training Graph Ordinary-Differential-Equation (LightGODE). Our investigation reveals that the benefits of GCNs are more pronounced during testing rather than training. Motivated by this, LightGODE utilizes a novel post-training graph convolution method that bypasses the computation-intensive message passing of GCNs and employs a non-parametric continuous graph ordinary-differential-equation (ODE) to dynamically model node representations. This approach drastically reduces training time while achieving fine-grained post-training graph convolution to avoid the distortion of the original training embedding space, termed the embedding discrepancy issue. We validate our model across several real-world datasets of different scales, demonstrating that LightGODE not only outperforms GCN-based models in terms of efficiency and effectiveness but also significantly mitigates the embedding discrepancy commonly associated with deeper graph convolution layers. Our LightGODE challenges the prevailing paradigms in RecSys training and suggests re-evaluating the role of graph convolutions, potentially guiding future developments of efficient large-scale graph-based RecSys.
Authors: Dongzhuo Li
Abstract: Deep generative models such as GANs, normalizing flows, and diffusion models are powerful regularizers for inverse problems. They exhibit great potential for helping reduce ill-posedness and attain high-quality results. However, the latent tensors of such deep generative models can fall out of the desired high-dimensional standard Gaussian distribution during inversion, particularly in the presence of data noise and inaccurate forward models, leading to low-fidelity solutions. To address this issue, we propose to reparameterize and Gaussianize the latent tensors using novel differentiable data-dependent layers wherein custom operators are defined by solving optimization problems. These proposed layers constrain inverse problems to obtain high-fidelity in-distribution solutions. We validate our technique on three inversion tasks: compressive-sensing MRI, image deblurring, and eikonal tomography (a nonlinear PDE-constrained inverse problem) using two representative deep generative models: StyleGAN2 and Glow. Our approach achieves state-of-the-art performance in terms of accuracy and consistency.
Authors: Kan Xu, Hamsa Bastani
Abstract: Decision-makers often simultaneously face many related but heterogeneous learning problems. For instance, a large retailer may wish to learn product demand at different stores to solve pricing or inventory problems, making it desirable to learn jointly for stores serving similar customers; alternatively, a hospital network may wish to learn patient risk at different providers to allocate personalized interventions, making it desirable to learn jointly for hospitals serving similar patient populations. Motivated by real datasets, we study a natural setting where the unknown parameter in each learning instance can be decomposed into a shared global parameter plus a sparse instance-specific term. We propose a novel two-stage multitask learning estimator that exploits this structure in a sample-efficient way, using a unique combination of robust statistics (to learn across similar instances) and LASSO regression (to debias the results). Our estimator yields improved sample complexity bounds in the feature dimension $d$ relative to commonly-employed estimators; this improvement is exponential for "data-poor" instances, which benefit the most from multitask learning. We illustrate the utility of these results for online learning by embedding our multitask estimator within simultaneous contextual bandit algorithms. We specify a dynamic calibration of our estimator to appropriately balance the bias-variance tradeoff over time, improving the resulting regret bounds in the context dimension $d$. Finally, we illustrate the value of our approach on synthetic and real datasets.
Authors: Amin Hosseininasab, Willem-Jan van Hoeve, Andre A. Cire
Abstract: This paper develops a memory-efficient approach for Sequential Pattern Mining (SPM), a fundamental topic in knowledge discovery that faces a well-known memory bottleneck for large data sets. Our methodology involves a novel hybrid trie data structure that exploits recurring patterns to compactly store the data set in memory; and a corresponding mining algorithm designed to effectively extract patterns from this compact representation. Numerical results on small to medium-sized real-life test instances show an average improvement of 85% in memory consumption and 49% in computation time compared to the state of the art. For large data sets, our algorithm stands out as the only capable SPM approach within 256GB of system memory, potentially saving 1.7TB in memory consumption.
Authors: Matteo Rosati
Abstract: We consider the tasks of learning quantum states, measurements and channels generated by continuous-variable (CV) quantum circuits. This family of circuits is suited to describe optical quantum technologies and in particular it includes state-of-the-art photonic processors capable of showing quantum advantage. We define classes of functions that map classical variables, encoded into the CV circuit parameters, to outcome probabilities evaluated on those circuits. We then establish efficient learnability guarantees for such classes, by computing bounds on their pseudo-dimension or covering numbers, showing that CV quantum circuits can be learned with a sample complexity that scales polynomially with the circuit's size, i.e., the number of modes. Our results show that CV circuits can be trained efficiently using a number of training samples that, unlike their finite-dimensional counterpart, does not scale with the circuit depth.
Authors: Kay Hansel, Julen Urain, Jan Peters, Georgia Chalvatzaki
Abstract: Motion generation in cluttered, dense, and dynamic environments is a central topic in robotics, rendered as a multi-objective decision-making problem. Current approaches trade-off between safety and performance. On the one hand, reactive policies guarantee fast response to environmental changes at the risk of suboptimal behavior. On the other hand, planning-based motion generation provides feasible trajectories, but the high computational cost may limit the control frequency and thus safety. To combine the benefits of reactive policies and planning, we propose a hierarchical motion generation method. Moreover, we adopt probabilistic inference methods to formalize the hierarchical model and stochastic optimization. We realize this approach as a weighted product of stochastic, reactive expert policies, where planning is used to adaptively compute the optimal weights over the task horizon. This stochastic optimization avoids local optima and proposes feasible reactive plans that find paths in cluttered and dense environments. Our extensive experimental study in planar navigation and 6DoF manipulation shows that our proposed hierarchical motion generation method outperforms both myopic reactive controllers and online re-planning methods.
Authors: Hamed Saidaoui, Luis Espath, R\'aul Tempone
Abstract: In this study, we propose a new numerical scheme for physics-informed neural networks (PINNs) that enables precise and inexpensive solution for partial differential equations (PDEs) in case of arbitrary geometries while strictly enforcing Dirichlet boundary conditions. The proposed approach combines admissible NURBS parametrizations required to define the physical domain and the Dirichlet boundary conditions with a PINN solver. The fundamental boundary conditions are automatically satisfied in this novel Deep NURBS framework. We verified our new approach using two-dimensional elliptic PDEs when considering arbitrary geometries, including non-Lipschitz domains. Compared to the classical PINN solver, the Deep NURBS estimator has a remarkably high convergence rate for all the studied problems. Moreover, a desirable accuracy was realized for most of the studied PDEs using only one hidden layer of neural networks. This novel approach is considered to pave the way for more effective solutions for high-dimensional problems by allowing for more realistic physics-informed statistical learning to solve PDE-based variational problems.
Authors: Sara Sabour, Suhani Vora, Daniel Duckworth, Ivan Krasin, David J. Fleet, Andrea Tagliasacchi
Abstract: Neural radiance fields (NeRF) excel at synthesizing new views given multi-view, calibrated images of a static scene. When scenes include distractors, which are not persistent during image capture (moving objects, lighting variations, shadows), artifacts appear as view-dependent effects or 'floaters'. To cope with distractors, we advocate a form of robust estimation for NeRF training, modeling distractors in training data as outliers of an optimization problem. Our method successfully removes outliers from a scene and improves upon our baselines, on synthetic and real-world scenes. Our technique is simple to incorporate in modern NeRF frameworks, with few hyper-parameters. It does not assume a priori knowledge of the types of distractors, and is instead focused on the optimization problem rather than pre-processing or modeling transient objects. More results on our page https://robustnerf.github.io.
Authors: Yongcun Song, Xiaoming Yuan, Hangrui Yue
Abstract: We study the combination of the alternating direction method of multipliers (ADMM) with physics-informed neural networks (PINNs) for a general class of nonsmooth partial differential equation (PDE)-constrained optimization problems, where additional regularization can be employed for constraints on the control or design variables. The resulting ADMM-PINNs algorithmic framework substantially enlarges the applicable range of PINNs to nonsmooth cases of PDE-constrained optimization problems. The application of the ADMM makes it possible to untie the PDE constraints and the nonsmooth regularization terms for iterations. Accordingly, at each iteration, one of the resulting subproblems is a smooth PDE-constrained optimization which can be efficiently solved by PINNs, and the other is a simple nonsmooth optimization problem which usually has a closed-form solution or can be efficiently solved by various standard optimization algorithms or pre-trained neural networks. The ADMM-PINNs algorithmic framework does not require to solve PDEs repeatedly, and it is mesh-free, easy to implement, and scalable to different PDE settings. We validate the efficiency of the ADMM-PINNs algorithmic framework by different prototype applications, including inverse potential problems, source identification in elliptic equations, control constrained optimal control of the Burgers equation, and sparse optimal control of parabolic equations.
Authors: Tobias Haug, M. S. Kim
Abstract: Generalization is the ability of machine learning models to make accurate predictions on new data by learning from training data. However, understanding generalization of quantum machine learning models has been a major challenge. Here, we introduce the data quantum Fisher information metric (DQFIM). It describes the capacity of variational quantum algorithms depending on variational ansatz, training data and their symmetries. We apply the DQFIM to quantify circuit parameters and training data needed to successfully train and generalize. Using the dynamical Lie algebra, we explain how to generalize using a low number of training states. Counter-intuitively, breaking symmetries of the training data can help to improve generalization. Finally, we find that out-of-distribution generalization, where training and testing data are drawn from different data distributions, can be better than using the same distribution. Our work provides a useful framework to explore the power of quantum machine learning models.
Authors: Thomas Lew, Riccardo Bonalli, Marco Pavone
Abstract: We study the convex hulls of reachable sets of nonlinear systems with bounded disturbances and uncertain initial conditions. Reachable sets play a critical role in control, but remain notoriously challenging to compute, and existing over-approximation tools tend to be conservative or computationally expensive. In this work, we characterize the convex hulls of reachable sets as the convex hulls of solutions of an ordinary differential equation with initial conditions on the sphere. This finite-dimensional characterization unlocks an efficient sampling-based estimation algorithm to accurately over-approximate reachable sets. We also study the structure of the boundary of the reachable convex hulls and derive error bounds for the estimation algorithm. We give applications to neural feedback loop analysis and robust MPC.
Authors: Zehao Zhu, Jiashun Wang, Yuzhe Qin, Deqing Sun, Varun Jampani, Xiaolong Wang
Abstract: We propose a new dataset and a novel approach to learning hand-object interaction priors for hand and articulated object pose estimation. We first collect a dataset using visual teleoperation, where the human operator can directly play within a physical simulator to manipulate the articulated objects. We record the data and obtain free and accurate annotations on object poses and contact information from the simulator. Our system only requires an iPhone to record human hand motion, which can be easily scaled up and largely lower the costs of data and annotation collection. With this data, we learn 3D interaction priors including a discriminator (in a GAN) capturing the distribution of how object parts are arranged, and a diffusion model which generates the contact regions on articulated objects, guiding the hand pose estimation. Such structural and contact priors can easily transfer to real-world data with barely any domain gap. By using our data and learned priors, our method significantly improves the performance on joint hand and articulated object poses estimation over the existing state-of-the-art methods. The project is available at https://zehaozhu.github.io/ContactArt/ .
Authors: Benedikt L\"utke Schwienhorst, Lucas Kock, Nadja Klein, David J. Nott
Abstract: Even though dropout is a popular regularization technique, its theoretical properties are not fully understood. In this paper we study dropout regularization in extended generalized linear models based on double exponential families, for which the dispersion parameter can vary with the features. A theoretical analysis shows that dropout regularization prefers rare but important features in both the mean and dispersion, generalizing an earlier result for conventional generalized linear models. To illustrate, we apply dropout to adaptive smoothing with B-splines, where both the mean and dispersion parameters are modeled flexibly. The important B-spline basis functions can be thought of as rare features, and we confirm in experiments that dropout is an effective form of regularization for mean and dispersion parameters that improves on a penalized maximum likelihood approach with an explicit smoothness penalty. An application to traffic detection data from Berlin further illustrates the benefits of our method.
Authors: Xin Guo, Binnan Wang, Ruixun Zhang, Chaoyi Zhao
Abstract: Signatures are iterated path integrals of continuous and discrete-time processes, and their universal nonlinearity linearizes the problem of feature selection in time series data analysis. This paper studies the consistency of signature using Lasso regression, both theoretically and numerically. We establish conditions under which the Lasso regression is consistent both asymptotically and in finite sample. Furthermore, we show that the Lasso regression is more consistent with the It\^o signature for time series and processes that are closer to the Brownian motion and with weaker inter-dimensional correlations, while it is more consistent with the Stratonovich signature for mean-reverting time series and processes. We demonstrate that signature can be applied to learn nonlinear functions and option prices with high accuracy, and the performance depends on properties of the underlying process and the choice of the signature.
Authors: Honghao Gui, Shuofei Qiao, Jintian Zhang, Hongbin Ye, Mengshu Sun, Lei Liang, Jeff Z. Pan, Huajun Chen, Ningyu Zhang
Abstract: Large language models can perform well on general natural language tasks, but their effectiveness is still suboptimal for information extraction (IE). Recent works indicate that the main reason lies in the lack of extensive data on IE instructions. Note that the existing datasets on IE instructions not only have limited coverage but also involve high construction costs. To address this issue, we introduce InstructIE, a bilingual instruction-based IE dataset, which covers 12 diverse domains. We propose KG2Instruction, a framework specifically for the automatic generation of such datasets. Additionally, we manually annotate the test set. Experimental results demonstrate that large language models trained with InstructIE can not only obtain better IE capabilities but also enhance zero-shot performance compared with baselines.
Authors: Yifei Ming, Yixuan Li
Abstract: Recent large vision-language models such as CLIP have shown remarkable out-of-distribution (OOD) detection and generalization performance. However, their zero-shot in-distribution (ID) accuracy is often limited for downstream datasets. Recent CLIP-based fine-tuning methods such as prompt learning have demonstrated significant improvements in ID classification and OOD generalization where OOD labels are available. Nonetheless, it remains unclear whether the model is reliable to semantic shifts without OOD labels. In this paper, we aim to bridge the gap and present a comprehensive study to understand how fine-tuning impact OOD detection for few-shot downstream tasks. By framing OOD detection as multi-modal concept matching, we establish a connection between fine-tuning methods and various OOD scores. Our results suggest that a proper choice of OOD scores is essential for CLIP-based fine-tuning. In particular, the maximum concept matching (MCM) score provides a promising solution consistently. We also show that prompt learning demonstrates the state-of-the-art OOD detection performance over the zero-shot counterpart.
Authors: Seongjun Yang, Gibbeum Lee, Jaewoong Cho, Dimitris Papailiopoulos, Kangwook Lee
Abstract: This paper presents "Predictive Pipelined Decoding (PPD)," an approach that speeds up greedy decoding in Large Language Models (LLMs) while maintaining the exact same output as the original decoding. Unlike conventional strategies, PPD employs additional compute resources to parallelize the initiation of subsequent token decoding during the current token decoding. This method reduces decoding latency and reshapes the understanding of trade-offs in LLM decoding strategies. We have developed a theoretical framework that allows us to analyze the trade-off between computation and latency. Using this framework, we can analytically estimate the potential reduction in latency associated with our proposed method, achieved through the assessment of the match rate, represented as p_correct. The results demonstrate that the use of extra computational resources has the potential to accelerate LLM decoding. Additionally, we implement PPD and conduct preliminary experiments to empirically validate its efficacy, addressing potential practical overheads not covered by theoretical analysis.
Authors: Yihan Cao, Yanbin Kang, Chi Wang, Lichao Sun
Abstract: Large language models (LLMs) are initially pretrained for broad capabilities and then finetuned with instruction-following datasets to improve their performance in interacting with humans. Despite advances in finetuning, a standardized guideline for selecting high-quality datasets to optimize this process remains elusive. In this paper, we first propose InstructMining, an innovative method designed for automatically selecting premium instruction-following data for finetuning LLMs. Specifically, InstructMining utilizes natural language indicators as a measure of data quality, applying them to evaluate unseen datasets. During experimentation, we discover that double descent phenomenon exists in large language model finetuning. Based on this observation, we further leverage BlendSearch to help find the best subset among the entire dataset (i.e., 2,532 out of 100,000). Experiment results show that InstructMining-7B achieves state-of-the-art performance on two of the most popular benchmarks: LLM-as-a-judge and Huggingface OpenLLM leaderboard.
Authors: Zehan Zhu, Ye Tian, Yan Huang, Jinming Xu, Shibo He
Abstract: Perfect synchronization in distributed machine learning problems is inefficient and even impossible due to the existence of latency, package losses and stragglers. We propose a Robust Fully-Asynchronous Stochastic Gradient Tracking method (R-FAST), where each device performs local computation and communication at its own pace without any form of synchronization. Different from existing asynchronous distributed algorithms, R-FAST can eliminate the impact of data heterogeneity across devices and allow for packet losses by employing a robust gradient tracking strategy that relies on properly designed auxiliary variables for tracking and buffering the overall gradient vector. More importantly, the proposed method utilizes two spanning-tree graphs for communication so long as both share at least one common root, enabling flexible designs in communication architectures. We show that R-FAST converges in expectation to a neighborhood of the optimum with a geometric rate for smooth and strongly convex objectives; and to a stationary point with a sublinear rate for general non-convex settings. Extensive experiments demonstrate that R-FAST runs 1.5-2 times faster than synchronous benchmark algorithms, such as Ring-AllReduce and D-PSGD, while still achieving comparable accuracy, and outperforms existing asynchronous SOTA algorithms, such as AD-PSGD and OSGP, especially in the presence of stragglers.
Authors: Weiyang Wang, Manya Ghobadi, Kayvon Shakeri, Ying Zhang, Naader Hasani
Abstract: This paper presents a low-cost network architecture for training large language models (LLMs) at hyperscale. We study the optimal parallelization strategy of LLMs and propose a novel datacenter network design tailored to LLM's unique communication pattern. We show that LLM training generates sparse communication patterns in the network and, therefore, does not require any-to-any full-bisection network to complete efficiently. As a result, our design eliminates the spine layer in traditional GPU clusters. We name this design a Rail-only network and demonstrate that it achieves the same training performance while reducing the network cost by 38% to 77% and network power consumption by 37% to 75% compared to a conventional GPU datacenter. Our architecture also supports Mixture-of-Expert (MoE) models with all-to-all communication through forwarding, with only 4.1% to 5.6% completion time overhead for all-to-all traffic. We study the failure robustness of Rail-only networks and provide insights into the performance impact of different network and training parameters.
Authors: Thomas T. C. K. Zhang, Leonardo F. Toso, James Anderson, Nikolai Matni
Abstract: A powerful concept behind much of the recent progress in machine learning is the extraction of common features across data from heterogeneous sources or tasks. Intuitively, using all of one's data to learn a common representation function benefits both computational effort and statistical generalization by leaving a smaller number of parameters to fine-tune on a given task. Toward theoretically grounding these merits, we propose a general setting of recovering linear operators $M$ from noisy vector measurements $y = Mx + w$, where the covariates $x$ may be both non-i.i.d. and non-isotropic. We demonstrate that existing isotropy-agnostic representation learning approaches incur biases on the representation update, which causes the scaling of the noise terms to lose favorable dependence on the number of source tasks. This in turn can cause the sample complexity of representation learning to be bottlenecked by the single-task data size. We introduce an adaptation, $\texttt{De-bias & Feature-Whiten}$ ($\texttt{DFW}$), of the popular alternating minimization-descent scheme proposed independently in Collins et al., (2021) and Nayer and Vaswani (2022), and establish linear convergence to the optimal representation with noise level scaling down with the $\textit{total}$ source data size. This leads to generalization bounds on the same order as an oracle empirical risk minimizer. We verify the vital importance of $\texttt{DFW}$ on various numerical simulations. In particular, we show that vanilla alternating-minimization descent fails catastrophically even for iid, but mildly non-isotropic data. Our analysis unifies and generalizes prior work, and provides a flexible framework for a wider range of applications, such as in controls and dynamical systems.
Authors: Xiaobo Liu, Xudong Han, Wei Hong, Fang Wan, Chaoyang Song
Abstract: Proprioception is the "sixth sense" that detects limb postures with motor neurons. It requires a natural integration between the musculoskeletal systems and sensory receptors, which is challenging among modern robots that aim for lightweight, adaptive, and sensitive designs at a low cost. Here, we present the Soft Polyhedral Network with an embedded vision for physical interactions, capable of adaptive kinesthesia and viscoelastic proprioception by learning kinetic features. This design enables passive adaptations to omni-directional interactions, visually captured by a miniature high-speed motion tracking system embedded inside for proprioceptive learning. The results show that the soft network can infer real-time 6D forces and torques with accuracies of 0.25/0.24/0.35 N and 0.025/0.034/0.006 Nm in dynamic interactions. We also incorporate viscoelasticity in proprioception during static adaptation by adding a creep and relaxation modifier to refine the predicted results. The proposed soft network combines simplicity in design, omni-adaptation, and proprioceptive sensing with high accuracy, making it a versatile solution for robotics at a low cost with more than 1 million use cycles for tasks such as sensitive and competitive grasping, and touch-based geometry reconstruction. This study offers new insights into vision-based proprioception for soft robots in adaptive grasping, soft manipulation, and human-robot interaction.
Authors: Yanjie Ze, Ge Yan, Yueh-Hua Wu, Annabella Macaluso, Yuying Ge, Jianglong Ye, Nicklas Hansen, Li Erran Li, Xiaolong Wang
Abstract: It is a long-standing problem in robotics to develop agents capable of executing diverse manipulation tasks from visual observations in unstructured real-world environments. To achieve this goal, the robot needs to have a comprehensive understanding of the 3D structure and semantics of the scene. In this work, we present $\textbf{GNFactor}$, a visual behavior cloning agent for multi-task robotic manipulation with $\textbf{G}$eneralizable $\textbf{N}$eural feature $\textbf{F}$ields. GNFactor jointly optimizes a generalizable neural field (GNF) as a reconstruction module and a Perceiver Transformer as a decision-making module, leveraging a shared deep 3D voxel representation. To incorporate semantics in 3D, the reconstruction module utilizes a vision-language foundation model ($\textit{e.g.}$, Stable Diffusion) to distill rich semantic information into the deep 3D voxel. We evaluate GNFactor on 3 real robot tasks and perform detailed ablations on 10 RLBench tasks with a limited number of demonstrations. We observe a substantial improvement of GNFactor over current state-of-the-art methods in seen and unseen tasks, demonstrating the strong generalization ability of GNFactor. Our project website is https://yanjieze.com/GNFactor/ .
Authors: J\'er\'emie Chalopin, Victor Chepoi, Fionn Mc Inerney, S\'ebastien Ratel
Abstract: Recently, Kirkpatrick et al. [ALT 2019] and Fallat et al. [JMLR 2023] introduced non-clashing teaching and showed it is the most efficient machine teaching model satisfying the Goldman-Mathias collusion-avoidance criterion. A teaching map $T$ for a concept class $\mathcal{C}$ assigns a (teaching) set $T(C)$ of examples to each concept $C \in \mathcal{C}$. A teaching map is non-clashing if no pair of concepts are consistent with the union of their teaching sets. The size of a non-clashing teaching map (NCTM) $T$ is the maximum size of a teaching set $T(C)$, $C \in \mathcal{C}$. The non-clashing teaching dimension NCTD$(\mathcal{C})$ of $\mathcal{C}$ is the minimum size of an NCTM for $\mathcal{C}$. NCTM$^+$ and NCTD$^+(\mathcal{C})$ are defined analogously, except the teacher may only use positive examples. We study NCTMs and NCTM$^+$s for the concept class $\mathcal{B}(G)$ consisting of all balls of a graph $G$. We show that the associated decision problem B-NCTD$^+$ for NCTD$^+$ is NP-complete in split, co-bipartite, and bipartite graphs. Surprisingly, we even prove that, unless the ETH fails, B-NCTD$^+$ does not admit an algorithm running in time $2^{2^{o(\text{vc})}}\cdot n^{O(1)}$, nor a kernelization algorithm outputting a kernel with $2^{o(\text{vc})}$ vertices, where vc is the vertex cover number of $G$. We complement these lower bounds with matching upper bounds. These are extremely rare results: it is only the second problem in NP to admit such a tight double-exponential lower bound parameterized by vc, and only one of very few problems to admit such an ETH-based conditional lower bound on the number of vertices in a kernel. For trees, interval graphs, cycles, and trees of cycles, we derive NCTM$^+$s or NCTMs for $\mathcal{B}(G)$ of size proportional to its VC-dimension, and for Gromov-hyperbolic graphs, we design an approximate NCTM$^+$ of size 2.
Authors: Umar Iqbal, Tadayoshi Kohno, Franziska Roesner
Abstract: Large language model (LLM) platforms, such as ChatGPT, have recently begun offering an app ecosystem to interface with third-party services on the internet. While these apps extend the capabilities of LLM platforms, they are developed by arbitrary third parties and thus cannot be implicitly trusted. Apps also interface with LLM platforms and users using natural language, which can have imprecise interpretations. In this paper, we propose a framework that lays a foundation for LLM platform designers to analyze and improve the security, privacy, and safety of current and future third-party integrated LLM platforms. Our framework is a formulation of an attack taxonomy that is developed by iteratively exploring how LLM platform stakeholders could leverage their capabilities and responsibilities to mount attacks against each other. As part of our iterative process, we apply our framework in the context of OpenAI's plugin (apps) ecosystem. We uncover plugins that concretely demonstrate the potential for the types of issues that we outline in our attack taxonomy. We conclude by discussing novel challenges and by providing recommendations to improve the security, privacy, and safety of present and future LLM-based computing platforms.
Authors: Samuel Maddock, Graham Cormode, Carsten Maple
Abstract: Preserving individual privacy while enabling collaborative data sharing is crucial for organizations. Synthetic data generation is one solution, producing artificial data that mirrors the statistical properties of private data. While numerous techniques have been devised under differential privacy, they predominantly assume data is centralized. However, data is often distributed across multiple clients in a federated manner. In this work, we initiate the study of federated synthetic tabular data generation. Building upon a SOTA central method known as AIM, we present DistAIM and FLAIM. We first show that it is straightforward to distribute AIM, extending a recent approach based on secure multi-party computation which necessitates additional overhead, making it less suited to federated scenarios. We then demonstrate that naively federating AIM can lead to substantial degradation in utility under the presence of heterogeneity. To mitigate both issues, we propose an augmented FLAIM approach that maintains a private proxy of heterogeneity. We simulate our methods across a range of benchmark datasets under different degrees of heterogeneity and show we can improve utility while reducing overhead.
Authors: Md Kaykobad Reza, Ashley Prater-Bennette, M. Salman Asif
Abstract: Multimodal learning seeks to utilize data from multiple sources to improve the overall performance of downstream tasks. It is desirable for redundancies in the data to make multimodal systems robust to missing or corrupted observations in some correlated modalities. However, we observe that the performance of several existing multimodal networks significantly deteriorates if one or multiple modalities are absent at test time. To enable robustness to missing modalities, we propose a simple and parameter-efficient adaptation procedure for pretrained multimodal networks. In particular, we exploit modulation of intermediate features to compensate for the missing modalities. We demonstrate that such adaptation can partially bridge performance drop due to missing modalities and outperform independent, dedicated networks trained for the available modality combinations in some cases. The proposed adaptation requires extremely small number of parameters (e.g., fewer than 1% of the total parameters) and applicable to a wide range of modality combinations and tasks. We conduct a series of experiments to highlight the missing modality robustness of our proposed method on five different multimodal tasks across seven datasets. Our proposed method demonstrates versatility across various tasks and datasets, and outperforms existing methods for robust multimodal learning with missing modalities.
Authors: Nicolo Cesa-Bianchi, Roberto Colomboni, Maximilian Kasy
Abstract: We consider the problem of repeatedly choosing policies to maximize social welfare. Welfare is a weighted sum of private utility and public revenue. Earlier outcomes inform later policies. Utility is not observed, but indirectly inferred. Response functions are learned through experimentation. We derive a lower bound on regret, and a matching adversarial upper bound for a variant of the Exp3 algorithm. Cumulative regret grows at a rate of $T^{2/3}$. This implies that (i) welfare maximization is harder than the multi-armed bandit problem (with a rate of $T^{1/2}$ for finite policy sets), and (ii) our algorithm achieves the optimal rate. For the stochastic setting, if social welfare is concave, we can achieve a rate of $T^{1/2}$ (for continuous policy sets), using a dyadic search algorithm. We analyze an extension to nonlinear income taxation, and sketch an extension to commodity taxation. We compare our setting to monopoly pricing (which is easier), and price setting for bilateral trade (which is harder).
Authors: Kamila Zaman, Alberto Marchisio, Muhammad Abdullah Hanif, Muhammad Shafique
Abstract: Quantum Computing (QC) claims to improve the efficiency of solving complex problems, compared to classical computing. When QC is integrated with Machine Learning (ML), it creates a Quantum Machine Learning (QML) system. This paper aims to provide a thorough understanding of the foundational concepts of QC and its notable advantages over classical computing. Following this, we delve into the key aspects of QML in a detailed and comprehensive manner. In this survey, we investigate a variety of QML algorithms, discussing their applicability across different domains. We examine quantum datasets, highlighting their unique characteristics and advantages. The survey also covers the current state of hardware technologies, providing insights into the latest advancements and their implications for QML. Additionally, we review the software tools and simulators available for QML development, discussing their features and usability. Furthermore, we explore practical applications of QML, illustrating how it can be leveraged to solve real-world problems more efficiently than classical ML methods. This paper serves as a valuable resource for readers seeking to understand the current state-of-the-art techniques in the QML field, offering a solid foundation to embark on further exploration and development in this rapidly evolving area.
Authors: Abbas Mehrabian, Ankit Anand, Hyunjik Kim, Nicolas Sonnerat, Matej Balog, Gheorghe Comanici, Tudor Berariu, Andrew Lee, Anian Ruoss, Anna Bulanova, Daniel Toyama, Sam Blackwell, Bernardino Romera Paredes, Petar Veli\v{c}kovi\'c, Laurent Orseau, Joonkyung Lee, Anurag Murty Naredla, Doina Precup, Adam Zsolt Wagner
Abstract: This work studies a central extremal graph theory problem inspired by a 1975 conjecture of Erd\H{o}s, which aims to find graphs with a given size (number of nodes) that maximize the number of edges without having 3- or 4-cycles. We formulate this problem as a sequential decision-making problem and compare AlphaZero, a neural network-guided tree search, with tabu search, a heuristic local search method. Using either method, by introducing a curriculum -- jump-starting the search for larger graphs using good graphs found at smaller sizes -- we improve the state-of-the-art lower bounds for several sizes. We also propose a flexible graph-generation environment and a permutation-invariant network architecture for learning to search in the space of graphs.
Authors: Tongxin Li, Chenxi Sun
Abstract: We tackle the challenge of learning to charge Electric Vehicles (EVs) with Out-of-Distribution (OOD) data. Traditional scheduling algorithms typically fail to balance near-optimal average performance with worst-case guarantees, particularly with OOD data. Model Predictive Control (MPC) is often too conservative and data-independent, whereas Reinforcement Learning (RL) tends to be overly aggressive and fully trusts the data, hindering their ability to consistently achieve the best-of-both-worlds. To bridge this gap, we introduce a novel OOD-aware scheduling algorithm, denoted OOD-Charging. This algorithm employs a dynamic "awareness radius", which updates in real-time based on the Temporal Difference (TD)-error that reflects the severity of OOD. The OOD-Charging algorithm allows for a more effective balance between consistency and robustness in EV charging schedules, thereby significantly enhancing adaptability and efficiency in real-world charging environments. Our results demonstrate that this approach improves the scheduling reward reliably under real OOD scenarios with remarkable shifts of EV charging behaviors caused by COVID-19 in the Caltech ACN-Data.
Authors: Mark Stocks
Abstract: We demonstrate a multiplication method based on numbers represented as set of polynomial radix 2 indices stored as an integer list. The 'polynomial integer index multiplication' method is a set of algorithms implemented in python code. We demonstrate the method to be faster than both the Number Theoretic Transform (NTT) and Karatsuba for multiplication within a certain bit range. Also implemented in python code for comparison purposes with the polynomial radix 2 integer method. We demonstrate that it is possible to express any integer or real number as a list of integer indices, representing a finite series in base two. The finite series of integer index representation of a number can then be stored and distributed across multiple CPUs / GPUs. We show that operations of addition and multiplication can be applied as two's complement additions operating on the index integer representations and can be fully distributed across a given CPU / GPU architecture. We demonstrate fully distributed arithmetic operations such that the 'polynomial integer index multiplication' method overcomes the current limitation of parallel multiplication methods. Ie, the need to share common core memory and common disk for the calculation of results and intermediate results.
Authors: Ilana Sebag, Muni Sreenivas Pydi, Jean-Yves Franceschi, Alain Rakotomamonjy, Mike Gartrell, Jamal Atif, Alexandre Allauzen
Abstract: Safeguarding privacy in sensitive training data is paramount, particularly in the context of generative modeling. This can be achieved through either differentially private stochastic gradient descent or a differentially private metric for training models or generators. In this paper, we introduce a novel differentially private generative modeling approach based on a gradient flow in the space of probability measures. To this end, we define the gradient flow of the Gaussian-smoothed Sliced Wasserstein Distance, including the associated stochastic differential equation (SDE). By discretizing and defining a numerical scheme for solving this SDE, we demonstrate the link between smoothing and differential privacy based on a Gaussian mechanism, due to a specific form of the SDE's drift term. We then analyze the differential privacy guarantee of our gradient flow, which accounts for both the smoothing and the Wiener process introduced by the SDE itself. Experiments show that our proposed model can generate higher-fidelity data at a low privacy budget compared to a generator-based model, offering a promising alternative.
Authors: Bruce D. Lee, Anders Rantzer, Nikolai Matni
Abstract: The strategy of pre-training a large model on a diverse dataset, then fine-tuning for a particular application has yielded impressive results in computer vision, natural language processing, and robotic control. This strategy has vast potential in adaptive control, where it is necessary to rapidly adapt to changing conditions with limited data. Toward concretely understanding the benefit of pre-training for adaptive control, we study the adaptive linear quadratic control problem in the setting where the learner has prior knowledge of a collection of basis matrices for the dynamics. This basis is misspecified in the sense that it cannot perfectly represent the dynamics of the underlying data generating process. We propose an algorithm that uses this prior knowledge, and prove upper bounds on the expected regret after $T$ interactions with the system. In the regime where $T$ is small, the upper bounds are dominated by a term that scales with either $\texttt{poly}(\log T)$ or $\sqrt{T}$, depending on the prior knowledge available to the learner. When $T$ is large, the regret is dominated by a term that grows with $\delta T$, where $\delta$ quantifies the level of misspecification. This linear term arises due to the inability to perfectly estimate the underlying dynamics using the misspecified basis, and is therefore unavoidable unless the basis matrices are also adapted online. However, it only dominates for large $T$, after the sublinear terms arising due to the error in estimating the weights for the basis matrices become negligible. We provide simulations that validate our analysis. Our simulations also show that offline data from a collection of related systems can be used as part of a pre-training stage to estimate a misspecified dynamics basis, which is in turn used by our adaptive controller.
Authors: Nan Yin, Mengzhu Wang, Zhenghan Chen, Giulia De Masi, Bin Gu, Huan Xiong
Abstract: The integration of Spiking Neural Networks (SNNs) and Graph Neural Networks (GNNs) is gradually attracting attention due to the low power consumption and high efficiency in processing the non-Euclidean data represented by graphs. However, as a common problem, dynamic graph representation learning faces challenges such as high complexity and large memory overheads. Current work often uses SNNs instead of Recurrent Neural Networks (RNNs) by using binary features instead of continuous ones for efficient training, which would overlooks graph structure information and leads to the loss of details during propagation. Additionally, optimizing dynamic spiking models typically requires propagation of information across time steps, which increases memory requirements. To address these challenges, we present a framework named \underline{Dy}namic \underline{S}p\underline{i}king \underline{G}raph \underline{N}eural Networks (\method{}). To mitigate the information loss problem, \method{} propagates early-layer information directly to the last layer for information compensation. To accommodate the memory requirements, we apply the implicit differentiation on the equilibrium state, which does not rely on the exact reverse of the forward computation. While traditional implicit differentiation methods are usually used for static situations, \method{} extends it to the dynamic graph setting. Extensive experiments on three large-scale real-world dynamic graph datasets validate the effectiveness of \method{} on dynamic node classification tasks with lower computational costs.
Authors: Alexey Shestov, Rodion Levichev, Ravil Mussabayev, Evgeny Maslov, Anton Cheshkov, Pavel Zadorozhny
Abstract: This paper presents the results of finetuning large language models (LLMs) for the task of detecting vulnerabilities in source code. We leverage WizardCoder, a recent improvement of the state-of-the-art LLM StarCoder, and adapt it for vulnerability detection through further finetuning. To accelerate training, we modify WizardCoder's training procedure, also we investigate optimal training regimes. For the imbalanced dataset with many more negative examples than positive, we also explore different techniques to improve classification performance. The finetuned WizardCoder model achieves improvement in ROC AUC and F1 measures on balanced and imbalanced vulnerability datasets over CodeBERT-like model, demonstrating the effectiveness of adapting pretrained LLMs for vulnerability detection in source code. The key contributions are finetuning the state-of-the-art code LLM, WizardCoder, increasing its training speed without the performance harm, optimizing the training procedure and regimes, handling class imbalance, and improving performance on difficult vulnerability detection datasets. This demonstrates the potential for transfer learning by finetuning large pretrained language models for specialized source code analysis tasks.
Authors: Ludovico Theo Giorgini, Katherine Deck, Tobias Bischoff, Andre Souza
Abstract: We introduce an approach for analyzing the responses of dynamical systems to external perturbations that combines score-based generative modeling with the Generalized Fluctuation-Dissipation Theorem (GFDT). The methodology enables accurate estimation of system responses, including those with non-Gaussian statistics. We numerically validate our approach using time-series data from three different stochastic partial differential equations of increasing complexity: an Ornstein-Uhlenbeck process with spatially correlated noise, a modified stochastic Allen-Cahn equation, and the 2D Navier-Stokes equations. We demonstrate the improved accuracy of the methodology over conventional methods and discuss its potential as a versatile tool for predicting the statistical behavior of complex dynamical systems.
Authors: Teruyuki Katsuoka, Tomohiro Shiraishi, Daiki Miwa, Vo Nguyen Le Duy, Ichiro Takeuchi
Abstract: AI technology for generating images, such as diffusion models, has advanced rapidly. However, there is no established framework for quantifying the reliability of AI-generated images, which hinders their use in critical decision-making tasks, such as medical image diagnosis. In this study, we propose a method to quantify the reliability of decision-making tasks that rely on images produced by diffusion models within a statistical testing framework. The core concept of our statistical test involves using a selective inference framework, in which the statistical test is conducted under the condition that the images are produced by a trained diffusion model. As a case study, we study a diffusion model-based anomaly detection task for medical images. With our approach, the statistical significance of medical image diagnostic outcomes can be quantified in terms of a p-value, enabling decision-making with a controlled error rate. We demonstrate the theoretical soundness and practical effectiveness of our statistical test through numerical experiments on both synthetic and brain image datasets.
Authors: Neng Kai Nigel Neo, Yeon-Chang Lee, Yiqiao Jin, Sang-Wook Kim, Srijan Kumar
Abstract: The Fair Graph Anomaly Detection (FairGAD) problem aims to accurately detect anomalous nodes in an input graph while avoiding biased predictions against individuals from sensitive subgroups. However, the current literature does not comprehensively discuss this problem, nor does it provide realistic datasets that encompass actual graph structures, anomaly labels, and sensitive attributes. To bridge this gap, we introduce a formal definition of the FairGAD problem and present two novel datasets constructed from the social media platforms Reddit and Twitter. These datasets comprise 1.2 million and 400,000 edges associated with 9,000 and 47,000 nodes, respectively, and leverage political leanings as sensitive attributes and misinformation spreaders as anomaly labels. We demonstrate that our FairGAD datasets significantly differ from the synthetic datasets used by the research community. Using our datasets, we investigate the performance-fairness trade-off in nine existing GAD and non-graph AD methods on five state-of-the-art fairness methods. Our code and datasets are available at https://github.com/nigelnnk/FairGAD
Authors: Yash Bhalgat, Iro Laina, Jo\~ao F. Henriques, Andrew Zisserman, Andrea Vedaldi
Abstract: Understanding complex scenes at multiple levels of abstraction remains a formidable challenge in computer vision. To address this, we introduce Nested Neural Feature Fields (N2F2), a novel approach that employs hierarchical supervision to learn a single feature field, wherein different dimensions within the same high-dimensional feature encode scene properties at varying granularities. Our method allows for a flexible definition of hierarchies, tailored to either the physical dimensions or semantics or both, thereby enabling a comprehensive and nuanced understanding of scenes. We leverage a 2D class-agnostic segmentation model to provide semantically meaningful pixel groupings at arbitrary scales in the image space, and query the CLIP vision-encoder to obtain language-aligned embeddings for each of these segments. Our proposed hierarchical supervision method then assigns different nested dimensions of the feature field to distill the CLIP embeddings using deferred volumetric rendering at varying physical scales, creating a coarse-to-fine representation. Extensive experiments show that our approach outperforms the state-of-the-art feature field distillation methods on tasks such as open-vocabulary 3D segmentation and localization, demonstrating the effectiveness of the learned nested feature field.
Authors: Lachlan Thorpe, Lewis Bawden, Karanjot Vendal, John Bronskill, Richard E. Turner
Abstract: We present a transformer decoder based sports simulation engine, SportsNGEN, trained on sports player and ball tracking sequences, that is capable of generating sustained gameplay and accurately mimicking the decision making of real players. By training on a large database of professional tennis tracking data, we demonstrate that simulations produced by SportsNGEN can be used to predict the outcomes of rallies, determine the best shot choices at any point, and evaluate counterfactual or what if scenarios to inform coaching decisions and elevate broadcast coverage. By combining the generated simulations with a shot classifier and logic to start and end rallies, the system is capable of simulating an entire tennis match. We evaluate SportsNGEN by comparing statistics of the simulations with those of real matches between the same players. We show that the model output sampling parameters are crucial to simulation realism and that SportsNGEN is probabilistically well-calibrated to real data. In addition, a generic version of SportsNGEN can be customized to a specific player by fine-tuning on the subset of match data that includes that player. Finally, we show qualitative results indicating the same approach works for football.
Authors: Mahdi Rezapour
Abstract: Sentiment analysis is a natural language processing task that aims to identify and extract the emotional aspects of a text. However, many existing sentiment analysis methods primarily classify the overall polarity of a text, overlooking the specific phrases that convey sentiment. In this paper, we applied an approach to sentiment analysis based on a question-answering framework. Our approach leverages the power of Bidirectional Autoregressive Transformer (BART), a pre-trained sequence-to-sequence model, to extract a phrase from a given text that amplifies a given sentiment polarity. We create a natural language question that identifies the specific emotion to extract and then guide BART to pay attention to the relevant emotional cues in the text. We use a classifier within BART to predict the start and end positions of the answer span within the text, which helps to identify the precise boundaries of the extracted emotion phrase. Our approach offers several advantages over most sentiment analysis studies, including capturing the complete context and meaning of the text and extracting precise token spans that highlight the intended sentiment. We achieved an end loss of 87% and Jaccard score of 0.61.
Authors: Lea Kunkel, Mathias Trabs
Abstract: The empirical success of Generative Adversarial Networks (GANs) caused an increasing interest in theoretical research. The statistical literature is mainly focused on Wasserstein GANs and generalizations thereof, which especially allow for good dimension reduction properties. Statistical results for Vanilla GANs, the original optimization problem, are still rather limited and require assumptions such as smooth activation functions and equal dimensions of the latent space and the ambient space. To bridge this gap, we draw a connection from Vanilla GANs to the Wasserstein distance. By doing so, existing results for Wasserstein GANs can be extended to Vanilla GANs. In particular, we obtain an oracle inequality for Vanilla GANs in Wasserstein distance. The assumptions of this oracle inequality are designed to be satisfied by network architectures commonly used in practice, such as feedforward ReLU networks. By providing a quantitative result for the approximation of a Lipschitz function by a feedforward ReLU network with bounded H\"older norm, we conclude a rate of convergence for Vanilla GANs as well as Wasserstein GANs as estimators of the unknown probability distribution.
Authors: Bo Wu, Bruce D. Lee, Kostas Daniilidis, Bernadette Bucher, Nikolai Matni
Abstract: Large-scale robotic policies trained on data from diverse tasks and robotic platforms hold great promise for enabling general-purpose robots; however, reliable generalization to new environment conditions remains a major challenge. Toward addressing this challenge, we propose a novel approach for uncertainty-aware deployment of pre-trained language-conditioned imitation learning agents. Specifically, we use temperature scaling to calibrate these models and exploit the calibrated model to make uncertainty-aware decisions by aggregating the local information of candidate actions. We implement our approach in simulation using three such pre-trained models, and showcase its potential to significantly enhance task completion rates. The accompanying code is accessible at the link: https://github.com/BobWu1998/uncertainty_quant_all.git
URLs: https://github.com/BobWu1998/uncertainty_quant_all.git
Authors: Azmine Toushik Wasi, Raima Islam, Mst Rafia Islam
Abstract: Individuality and personalization comprise the distinctive characteristics that make each writer unique and influence their words in order to effectively engage readers while conveying authenticity. However, our growing reliance on LLM-based writing assistants risks compromising our creativity and individuality over time. We often overlook the negative impacts of this trend on our creativity and uniqueness, despite the possible consequences. This study investigates these concerns by performing a brief survey to explore different perspectives and concepts, as well as trying to understand people's viewpoints, in conjunction with past studies in the area. Addressing these issues is essential for improving human-computer interaction systems and enhancing writing assistants for personalization and individuality.
Authors: Azmine Toushik Wasi, Mst Rafia Islam, Raima Islam
Abstract: Sense of ownership in writing confines our investment of thoughts, time, and contribution, leading to attachment to the output. However, using writing assistants introduces a mental dilemma, as some content isn't directly our creation. For instance, we tend to credit Large Language Models (LLMs) more in creative tasks, even though all tasks are equal for them. Additionally, while we may not claim complete ownership of LLM-generated content, we freely claim authorship. We conduct a short survey to examine these issues and understand underlying cognitive processes in order to gain a better knowledge of human-computer interaction in writing and improve writing aid systems.
Authors: Hong Ye Tan, Ziruo Cai, Marcelo Pereyra, Subhadip Mukherjee, Junqi Tang, Carola-Bibiane Sch\"onlieb
Abstract: Imaging is a standard example of an inverse problem, where the task of reconstructing a ground truth from a noisy measurement is ill-posed. Recent state-of-the-art approaches for imaging use deep learning, spearheaded by unrolled and end-to-end models and trained on various image datasets. However, many such methods require the availability of ground truth data, which may be unavailable or expensive, leading to a fundamental barrier that can not be bypassed by choice of architecture. Unsupervised learning presents an alternative paradigm that bypasses this requirement, as they can be learned directly on noisy data and do not require any ground truths. A principled Bayesian approach to unsupervised learning is to maximize the marginal likelihood with respect to the given noisy measurements, which is intrinsically linked to classical variational regularization. We propose an unsupervised approach using maximum marginal likelihood estimation to train a convex neural network-based image regularization term directly on noisy measurements, improving upon previous work in both model expressiveness and dataset size. Experiments demonstrate that the proposed method produces priors that are near competitive when compared to the analogous supervised training method for various image corruption operators, maintaining significantly better generalization properties when compared to end-to-end methods. Moreover, we provide a detailed theoretical analysis of the convergence properties of our proposed algorithm.
Authors: Ahmed Agiza, Mohamed Mostagir, Sherief Reda
Abstract: In an era where language models are increasingly integrated into decision-making and communication, understanding the biases within Large Language Models (LLMs) becomes imperative, especially when these models are applied in the economic and political domains. This work investigates the impact of fine-tuning and data selection on economic and political biases in LLMs. In this context, we introduce PoliTune, a fine-tuning methodology to explore the systematic aspects of aligning LLMs with specific ideologies, mindful of the biases that arise from their extensive training on diverse datasets. Distinct from earlier efforts that either focus on smaller models or entail resource-intensive pre-training, PoliTune employs Parameter-Efficient Fine-Tuning (PEFT) techniques, which allow for the alignment of LLMs with targeted ideologies by modifying a small subset of parameters. We introduce a systematic method for using the open-source LLM Llama3-70B for dataset selection, annotation, and synthesizing a preferences dataset for Direct Preference Optimization (DPO) to align the model with a given political ideology. We assess the effectiveness of PoliTune through both quantitative and qualitative evaluations of aligning open-source LLMs (Llama3-8B and Mistral-7B) to different ideologies. Our work analyzes the potential of embedding specific biases into LLMs and contributes to the dialogue on the ethical application of AI, highlighting the importance of deploying AI in a manner that aligns with societal values.
Authors: Tvrtko Tadi\'c, Cassiano Becker, Jennifer Neville
Abstract: Random Projections have been widely used to generate embeddings for various graph learning tasks due to their computational efficiency. The majority of applications have been justified through the Johnson-Lindenstrauss Lemma. In this paper, we take a step further and investigate how well dot product and cosine similarity are preserved by random projections when these are applied over the rows of the graph matrix. Our analysis provides new asymptotic and finite-sample results, identifies pathological cases, and tests them with numerical experiments. We specialize our fundamental results to a ranking application by computing the probability of random projections flipping the node ordering induced by their embeddings. We find that, depending on the degree distribution, the method produces especially unreliable embeddings for the dot product, regardless of whether the adjacency or the normalized transition matrix is used. With respect to the statistical noise introduced by random projections, we show that cosine similarity produces remarkably more precise approximations.
Authors: Zach Evans, Julian D. Parker, CJ Carr, Zack Zukowski, Josiah Taylor, Jordi Pons
Abstract: Audio-based generative models for music have seen great strides recently, but so far have not managed to produce full-length music tracks with coherent musical structure from text prompts. We show that by training a generative model on long temporal contexts it is possible to produce long-form music of up to 4m45s. Our model consists of a diffusion-transformer operating on a highly downsampled continuous latent representation (latent rate of 21.5Hz). It obtains state-of-the-art generations according to metrics on audio quality and prompt alignment, and subjective tests reveal that it produces full-length music with coherent structure.
Authors: Kislaya Ravi, Vladyslav Fediukov, Felix Dietrich, Tobias Neckel, Fabian Buse, Michael Bergmann, Hans-Joachim Bungartz
Abstract: One of the main challenges in surrogate modeling is the limited availability of data due to resource constraints associated with computationally expensive simulations. Multi-fidelity methods provide a solution by chaining models in a hierarchy with increasing fidelity, associated with lower error, but increasing cost. In this paper, we compare different multi-fidelity methods employed in constructing Gaussian process surrogates for regression. Non-linear autoregressive methods in the existing literature are primarily confined to two-fidelity models, and we extend these methods to handle more than two levels of fidelity. Additionally, we propose enhancements for an existing method incorporating delay terms by introducing a structured kernel. We demonstrate the performance of these methods across various academic and real-world scenarios. Our findings reveal that multi-fidelity methods generally have a smaller prediction error for the same computational cost as compared to the single-fidelity method, although their effectiveness varies across different scenarios.
Authors: Chaohao Yang, Chris Ding
Abstract: Distributed word representation (a.k.a. word embedding) is a key focus in natural language processing (NLP). As a highly successful word embedding model, Word2Vec offers an efficient method for learning distributed word representations on large datasets. However, Word2Vec lacks consideration for distances between center and context words. We propose two novel methods, Learnable Formulated Weights (LFW) and Epoch-based Dynamic Window Size (EDWS), to incorporate distance information into two variants of Word2Vec, the Continuous Bag-of-Words (CBOW) model and the Continuous Skip-gram (Skip-gram) model. For CBOW, LFW uses a formula with learnable parameters that best reflects the relationship of influence and distance between words to calculate distance-related weights for average pooling, providing insights for future NLP text modeling research. For Skip-gram, we improve its dynamic window size strategy to introduce distance information in a more balanced way. Experiments prove the effectiveness of LFW and EDWS in enhancing Word2Vec's performance, surpassing previous state-of-the-art methods.
Authors: Ainesh Bakshi, Allen Liu, Ankur Moitra, Ewin Tang
Abstract: We study the problem of Hamiltonian structure learning from real-time evolution: given the ability to apply $e^{-\mathrm{i} Ht}$ for an unknown local Hamiltonian $H = \sum_{a = 1}^m \lambda_a E_a$ on $n$ qubits, the goal is to recover $H$. This problem is already well-understood under the assumption that the interaction terms, $E_a$, are given, and only the interaction strengths, $\lambda_a$, are unknown. But how efficiently can we learn a local Hamiltonian without prior knowledge of its interaction structure? We present a new, general approach to Hamiltonian learning that not only solves the challenging structure learning variant, but also resolves other open questions in the area, all while achieving the gold standard of Heisenberg-limited scaling. In particular, our algorithm recovers the Hamiltonian to $\varepsilon$ error with total evolution time $O(\log (n)/\varepsilon)$, and has the following appealing properties: (1) it does not need to know the Hamiltonian terms; (2) it works beyond the short-range setting, extending to any Hamiltonian $H$ where the sum of terms interacting with a qubit has bounded norm; (3) it evolves according to $H$ in constant time $t$ increments, thus achieving constant time resolution. As an application, we can also learn Hamiltonians exhibiting power-law decay up to accuracy $\varepsilon$ with total evolution time beating the standard limit of $1/\varepsilon^2$.
Authors: Vishal Nedungadi, Ankit Kariryaa, Stefan Oehmcke, Serge Belongie, Christian Igel, Nico Lang
Abstract: The volume of unlabelled Earth observation (EO) data is huge, but many important applications lack labelled training data. However, EO data offers the unique opportunity to pair data from different modalities and sensors automatically based on geographic location and time, at virtually no human labor cost. We seize this opportunity to create MMEarth, a diverse multi-modal pretraining dataset at global scale. Using this new corpus of 1.2 million locations, we propose a Multi-Pretext Masked Autoencoder (MP-MAE) approach to learn general-purpose representations for optical satellite images. Our approach builds on the ConvNeXt V2 architecture, a fully convolutional masked autoencoder (MAE). Drawing upon a suite of multi-modal pretext tasks, we demonstrate that our MP-MAE approach outperforms both MAEs pretrained on ImageNet and MAEs pretrained on domain-specific satellite images. This is shown on several downstream tasks including image classification and semantic segmentation. We find that pretraining with multi-modal pretext tasks notably improves the linear probing performance compared to pretraining on optical satellite images only. This also leads to better label efficiency and parameter efficiency which are crucial aspects in global scale applications.
Authors: Mu Cai, Jianwei Yang, Jianfeng Gao, Yong Jae Lee
Abstract: Large Multimodal Models (LMMs) such as LLaVA have shown strong performance in visual-linguistic reasoning. These models first embed images into a fixed large number of visual tokens and then feed them into a Large Language Model (LLM). However, this design causes an excessive number of tokens for dense visual scenarios such as high-resolution images and videos, leading to great inefficiency. While token pruning/merging methods do exist, they produce a single length output for each image and do not afford flexibility in trading off information density v.s. efficiency. Inspired by the concept of Matryoshka Dolls, we propose M3: Matryoshka Multimodal Models, which learns to represent visual content as nested sets of visual tokens that capture information across multiple coarse-to-fine granularities. Our approach offers several unique benefits for LMMs: (1) One can explicitly control the visual granularity per test instance during inference, e.g. , adjusting the number of tokens used to represent an image based on the anticipated complexity or simplicity of the content; (2) M3 provides a framework for analyzing the granularity needed for existing datasets, where we find that COCO-style benchmarks only need around ~9 visual tokens to obtain accuracy similar to that of using all 576 tokens; (3) Our approach provides a foundation to explore the best trade-off between performance and visual token length at sample level, where our investigation reveals that a large gap exists between the oracle upper bound and current fixed-scale representations.
Authors: Abdullah Saydemir, Marten Lienen, Stephan G\"unnemann
Abstract: A recent study in turbulent flow simulation demonstrated the potential of generative diffusion models for fast 3D surrogate modeling. This approach eliminates the need for specifying initial states or performing lengthy simulations, significantly accelerating the process. While adept at sampling individual frames from the learned manifold of turbulent flow states, the previous model lacks the capability to generate sequences, hindering analysis of dynamic phenomena. This work addresses this limitation by introducing a 4D generative diffusion model and a physics-informed guidance technique that enables the generation of realistic sequences of flow states. Our findings indicate that the proposed method can successfully sample entire subsequences from the turbulent manifold, even though generalizing from individual frames to sequences remains a challenging task. This advancement opens doors for the application of generative modeling in analyzing the temporal evolution of turbulent flows, providing valuable insights into their complex dynamics.
Authors: Ashiqur Rahman, Ehsan Mohammadi, Hamed Alhoori
Abstract: The COVID-19 pandemic exposed significant weaknesses in the healthcare information system. The overwhelming volume of misinformation on social media and other socioeconomic factors created extraordinary challenges to motivate people to take proper precautions and get vaccinated. In this context, our work explored a novel direction by analyzing an extensive dataset collected over two years, identifying the topics de/motivating the public about COVID-19 vaccination. We analyzed these topics based on time, geographic location, and political orientation. We noticed that while the motivating topics remain the same over time and geographic location, the demotivating topics change rapidly. We also identified that intrinsic motivation, rather than external mandate, is more advantageous to inspire the public. This study addresses scientific communication and public motivation in social media. It can help public health officials, policymakers, and social media platforms develop more effective messaging strategies to cut through the noise of misinformation and educate the public about scientific findings.
Authors: Feng Li, Renrui Zhang, Hao Zhang, Yuanhan Zhang, Bo Li, Wei Li, Zejun Ma, Chunyuan Li
Abstract: Visual instruction tuning has made considerable strides in enhancing the capabilities of Large Multimodal Models (LMMs). However, existing open LMMs largely focus on single-image tasks, their applications to multi-image scenarios remains less explored. Additionally, prior LMM research separately tackles different scenarios, leaving it impossible to generalize cross scenarios with new emerging capabilities. To this end, we introduce LLaVA-NeXT-Interleave, which simultaneously tackles Multi-image, Multi-frame (video), Multi-view (3D), and Multi-patch (single-image) scenarios in LMMs. To enable these capabilities, we regard the interleaved data format as a general template and compile the M4-Instruct dataset with 1,177.6k samples, spanning 4 primary domains with 14 tasks and 41 datasets. We also curate the LLaVA-Interleave Bench to comprehensively evaluate the multi-image performance of LMMs. Through extensive experiments, LLaVA-NeXT-Interleave achieves leading results in multi-image, video, and 3D benchmarks, while maintaining the performance of single-image tasks. Besides, our model also exhibits several emerging capabilities, e.g., transferring tasks across different settings and modalities. Code is available at https://github.com/LLaVA-VL/LLaVA-NeXT
Authors: Xin Peng, Ang Gao
Abstract: Flow-based generative models have been employed for sampling the Boltzmann distribution, but their application to high-dimensional systems is hindered by the significant computational cost of obtaining the Jacobian of the flow. To overcome this challenge, we introduce the flow perturbation method, which incorporates optimized stochastic perturbations into the flow. By reweighting trajectories generated by the perturbed flow, our method achieves unbiased sampling of the Boltzmann distribution with orders of magnitude speedup compared to both brute force Jacobian calculations and the Hutchinson estimator. Notably, it accurately sampled the Chignolin protein with all atomic Cartesian coordinates explicitly represented, which, to our best knowledge, is the largest molecule ever Boltzmann sampled in such detail using generative models.
Authors: Cuong Pham, Hoang Anh Dung, Cuong C. Nguyen, Trung Le, Dinh Phung, Gustavo Carneiro, Thanh-Toan Do
Abstract: Post-Training Quantization (PTQ) has received significant attention because it requires only a small set of calibration data to quantize a full-precision model, which is more practical in real-world applications in which full access to a large training set is not available. However, it often leads to overfitting on the small calibration dataset. Several methods have been proposed to address this issue, yet they still rely on only the calibration set for the quantization and they do not validate the quantized model due to the lack of a validation set. In this work, we propose a novel meta-learning based approach to enhance the performance of post-training quantization. Specifically, to mitigate the overfitting problem, instead of only training the quantized model using the original calibration set without any validation during the learning process as in previous PTQ works, in our approach, we both train and validate the quantized model using two different sets of images. In particular, we propose a meta-learning based approach to jointly optimize a transformation network and a quantized model through bi-level optimization. The transformation network modifies the original calibration data and the modified data will be used as the training set to learn the quantized model with the objective that the quantized model achieves a good performance on the original calibration data. Extensive experiments on the widely used ImageNet dataset with different neural network architectures demonstrate that our approach outperforms the state-of-the-art PTQ methods.
Authors: Yufeng Li, Wenchao Zhao, Bo Dang, Xu Yan, Weimin Wang, Min Gao, Mingxuan Xiao
Abstract: In clinical treatment, identifying potential adverse reactions of drugs can help assist doctors in making medication decisions. In response to the problems in previous studies that features are high-dimensional and sparse, independent prediction models need to be constructed for each adverse reaction of drugs, and the prediction accuracy is low, this paper develops an adverse drug reaction prediction model based on knowledge graph embedding and deep learning, which can predict experimental results. Unified prediction of adverse drug reactions covered. Knowledge graph embedding technology can fuse the associated information between drugs and alleviate the shortcomings of high-dimensional sparsity in feature matrices, and the efficient training capabilities of deep learning can improve the prediction accuracy of the model. This article builds an adverse drug reaction knowledge graph based on drug feature data; by analyzing the embedding effect of the knowledge graph under different embedding strategies, the best embedding strategy is selected to obtain sample vectors; and then a convolutional neural network model is constructed to predict adverse reactions. The results show that under the DistMult embedding model and 400-dimensional embedding strategy, the convolutional neural network model has the best prediction effect; the average accuracy, F_1 score, recall rate and area under the curve of repeated experiments are better than the methods reported in the literature. The obtained prediction model has good prediction accuracy and stability, and can provide an effective reference for later safe medication guidance.
Authors: Zeyu Wang, Weichen Dai, Xiangyu Zhou, Ji Qi, Yi Zhou
Abstract: Vision Transformer and its variants have been adopted in many visual tasks due to their powerful capabilities, which also bring significant challenges in computation and storage. Consequently, researchers have introduced various compression methods in recent years, among which the pruning techniques are widely used to remove a significant fraction of the network. Therefore, these methods can reduce significant percent of the FLOPs, but often lead to a decrease in model performance. To investigate the underlying causes, we focus on the pruning methods specifically belonging to the pruning-during-training category, then drew inspiration from neuroscience and propose a new concept for artificial neural network models named Neural Burden. We investigate its impact in the model pruning process, and subsequently explore a simple yet effective approach to mitigate the decline in model performance, which can be applied to any pruning-during-training technique. Extensive experiments indicate that the neural burden phenomenon indeed exists, and show the potential of our method. We hope that our findings can provide valuable insights for future research. Code will be made publicly available after this paper is published.
Authors: Bach Viet Do, Xingyu Li, Chaoye Pan, Oleg Gusikhin
Abstract: Operational disruptions can significantly impact companies performance. Ford, with its 37 plants globally, uses 17 billion parts annually to manufacture six million cars and trucks. With up to ten tiers of suppliers between the company and raw materials, any extended disruption in this supply chain can cause substantial financial losses. Therefore, the ability to forecast and identify such disruptions early is crucial for maintaining seamless operations. In this study, we demonstrate how we construct a dataset consisting of many multivariate time series to forecast first-tier supply chain disruptions, utilizing features related to capacity, inventory, utilization, and processing, as outlined in the classical Factory Physics framework. This dataset is technically challenging due to its vast scale of over five hundred thousand time series. Furthermore, these time series, while exhibiting certain similarities, also display heterogeneity within specific subgroups. To address these challenges, we propose a novel methodology that integrates an enhanced Attention Sequence to Sequence Deep Learning architecture, using Neural Network Embeddings to model group effects, with a Survival Analysis model. This model is designed to learn intricate heterogeneous data patterns related to operational disruptions. Our model has demonstrated a strong performance, achieving 0.85 precision and 0.8 recall during the Quality Assurance (QA) phase across Ford's five North American plants. Additionally, to address the common criticism of Machine Learning models as black boxes, we show how the SHAP framework can be used to generate feature importance from the model predictions. It offers valuable insights that can lead to actionable strategies and highlights the potential of advanced machine learning for managing and mitigating supply chain risks in the automotive industry.
Authors: Michele Barbato, Alberto Ceselli, Rosario Messana
Abstract: We consider the following problem in computational geometry: given, in the d-dimensional real space, a set of points marked as positive and a set of points marked as negative, such that the convex hull of the positive set does not intersect the negative set, find K hyperplanes that separate, if possible, all the positive points from the negative ones. That is, we search for a convex polyhedron with at most K faces, containing all the positive points and no negative point. The problem is known in the literature for pure convex polyhedral approximation; our interest stems from its possible applications in constraint learning, where points are feasible or infeasible solutions of a Mixed Integer Program, and the K hyperplanes are linear constraints to be found. We cast the problem as an optimization one, minimizing the number of negative points inside the convex polyhedron, whenever exact separation cannot be achieved. We introduce models inspired by support vector machines and we design two mathematical programming formulations with binary variables. We exploit Dantzig-Wolfe decomposition to obtain extended formulations, and we devise column generation algorithms with ad-hoc pricing routines. We compare computing time and separation error values obtained by all our approaches on synthetic datasets, with number of points from hundreds up to a few thousands, showing our approaches to perform better than existing ones from the literature. Furthermore, we observe that key computational differences arise, depending on whether the budget K is sufficient to completely separate the positive points from the negative ones or not. On 8-dimensional instances (and over), existing convex hull algorithms become computational inapplicable, while our algorithms allow to identify good convex hull approximations in minutes of computation.
Authors: Zhenzhi Wang, Yixuan Li, Yanhong Zeng, Youqing Fang, Yuwei Guo, Wenran Liu, Jing Tan, Kai Chen, Tianfan Xue, Bo Dai, Dahua Lin
Abstract: Human image animation involves generating videos from a character photo, allowing user control and unlocking potential for video and movie production. While recent approaches yield impressive results using high-quality training data, the inaccessibility of these datasets hampers fair and transparent benchmarking. Moreover, these approaches prioritize 2D human motion and overlook the significance of camera motions in videos, leading to limited control and unstable video generation. To demystify the training data, we present HumanVid, the first large-scale high-quality dataset tailored for human image animation, which combines crafted real-world and synthetic data. For the real-world data, we compile a vast collection of copyright-free real-world videos from the internet. Through a carefully designed rule-based filtering strategy, we ensure the inclusion of high-quality videos, resulting in a collection of 20K human-centric videos in 1080P resolution. Human and camera motion annotation is accomplished using a 2D pose estimator and a SLAM-based method. For the synthetic data, we gather 2,300 copyright-free 3D avatar assets to augment existing available 3D assets. Notably, we introduce a rule-based camera trajectory generation method, enabling the synthetic pipeline to incorporate diverse and precise camera motion annotation, which can rarely be found in real-world data. To verify the effectiveness of HumanVid, we establish a baseline model named CamAnimate, short for Camera-controllable Human Animation, that considers both human and camera motions as conditions. Through extensive experimentation, we demonstrate that such simple baseline training on our HumanVid achieves state-of-the-art performance in controlling both human pose and camera motions, setting a new benchmark. Code and data will be publicly available at https://github.com/zhenzhiwang/HumanVid/.
Authors: Danqing Hu, Bing Liu, Xiaofeng Zhu, Nan Wu
Abstract: Lymph node metastasis (LNM) is a crucial factor in determining the initial treatment for patients with lung cancer, yet accurate preoperative diagnosis of LNM remains challenging. Recently, large language models (LLMs) have garnered significant attention due to their remarkable text generation capabilities. Leveraging the extensive medical knowledge learned from vast corpora, LLMs can estimate probabilities for clinical problems, though their performance has historically been inferior to data-driven machine learning models. In this paper, we propose a novel ensemble method that combines the medical knowledge acquired by LLMs with the latent patterns identified by machine learning models to enhance LNM prediction performance. Initially, we developed machine learning models using patient data. We then designed a prompt template to integrate the patient data with the predicted probability from the machine learning model. Subsequently, we instructed GPT-4o, the most advanced LLM developed by OpenAI, to estimate the likelihood of LNM based on patient data and then adjust the estimate using the machine learning output. Finally, we collected three outputs from the GPT-4o using the same prompt and ensembled these results as the final prediction. Using the proposed method, our models achieved an AUC value of 0.765 and an AP value of 0.415 for LNM prediction, significantly improving predictive performance compared to baseline machine learning models. The experimental results indicate that GPT-4o can effectively leverage its medical knowledge and the probabilities predicted by machine learning models to achieve more accurate LNM predictions. These findings demonstrate that LLMs can perform well in clinical risk prediction tasks, offering a new paradigm for integrating medical knowledge and patient data in clinical predictions.
Authors: Vinay Samuel, Henry Peng Zou, Yue Zhou, Shreyas Chaudhari, Ashwin Kalyan, Tanmay Rajpurohit, Ameet Deshpande, Karthik Narasimhan, Vishvak Murahari
Abstract: Persona agents, which are LLM agents that act according to an assigned persona, have demonstrated impressive contextual response capabilities across various applications. These persona agents offer significant enhancements across diverse sectors, such as education, healthcare, and entertainment, where model developers can align agent responses to different user requirements thereby broadening the scope of agent applications. However, evaluating persona agent performance is incredibly challenging due to the complexity of assessing persona adherence in free-form interactions across various environments that are relevant to each persona agent. We introduce PersonaGym, the first dynamic evaluation framework for assessing persona agents, and PersonaScore, the first automated human-aligned metric grounded in decision theory for comprehensive large-scale evaluation of persona agents. Our evaluation of 6 open and closed-source LLMs, using a benchmark encompassing 200 personas and 10,000 questions, reveals significant opportunities for advancement in persona agent capabilities across state-of-the-art models. For example, Claude 3.5 Sonnet only has a 2.97% relative improvement in PersonaScore than GPT 3.5 despite being a much more advanced model. Importantly, we find that increased model size and complexity do not necessarily imply enhanced persona agent capabilities thereby highlighting the pressing need for algorithmic and architectural invention towards faithful and performant persona agents.
Authors: Sarah M\"uller, Louisa Fay, Lisa M. Koch, Sergios Gatidis, Thomas K\"ustner, Philipp Berens
Abstract: Medical imaging cohorts are often confounded by factors such as acquisition devices, hospital sites, patient backgrounds, and many more. As a result, deep learning models tend to learn spurious correlations instead of causally related features, limiting their generalizability to new and unseen data. This problem can be addressed by minimizing dependence measures between intermediate representations of task-related and non-task-related variables. These measures include mutual information, distance correlation, and the performance of adversarial classifiers. Here, we benchmark such dependence measures for the task of preventing shortcut learning. We study a simplified setting using Morpho-MNIST and a medical imaging task with CheXpert chest radiographs. Our results provide insights into how to mitigate confounding factors in medical imaging.