pwc-archive/papers-with-abstracts huggingface dataset:
IBCL: Zero-shot Model Generation for Task Trade-offs in Continual Learning
Authors: Pengyuan Lu, Michele Caprio, Eric Eaton, Insup Lee
Date: 2023-10-04 00:00:00
Tasks: Continual Learning, image-classification, Image Classification, Multi-Task Learning

Like generic multi-task learning, continual learning has the nature of multi-objective optimization, and therefore faces a trade-off between the performance of different tasks. That is, to optimize for the current task distribution, it may need to compromise performance on some previous tasks. This means that there exist multiple models that are Pareto-optimal at different times, each addressing a distinct task performance trade-off. Researchers have discussed how to train particular models to address specific trade-off preferences. However, existing algorithms require training overheads proportional to the number of preferences -- a large burden when there are multiple, possibly infinitely many, preferences. As a response, we propose Imprecise Bayesian Continual Learning (IBCL). Upon a new task, IBCL (1) updates a knowledge base in the form of a convex hull of model parameter distributions and (2) obtains particular models to address task trade-off preferences with zero-shot. That is, IBCL does not require any additional training overhead to generate preference-addressing models from its knowledge base. We show that models obtained by IBCL have guarantees in identifying the Pareto optimal parameters. Moreover, experiments on standard image classification and NLP tasks support this guarantee. Statistically, IBCL improves average per-task accuracy by at most 23\% and peak per-task accuracy by at most 15\% with respect to the baseline methods, with steadily near-zero or positive backward transfer. Most importantly, IBCL significantly reduces the training overhead from training 1 model per preference to at most 3 models for all preferences.
Variance Reduced Halpern Iteration for Finite-Sum Monotone Inclusions
Authors: Xufeng Cai, Ahmet Alacaoglu, Jelena Diakonikolas
Date: 2023-10-04 00:00:00
Tasks: Adversarial Robustness

Machine learning approaches relying on such criteria as adversarial robustness or multi-agent settings have raised the need for solving game-theoretic equilibrium problems. Of particular relevance to these applications are methods targeting finite-sum structure, which generically arises in empirical variants of learning problems in these contexts. Further, methods with computable approximation errors are highly desirable, as they provide verifiable exit criteria. Motivated by these applications, we study finite-sum monotone inclusion problems, which model broad classes of equilibrium problems. Our main contributions are variants of the classical Halpern iteration that employ variance reduction to obtain improved complexity guarantees in which $n$ component operators in the finite sum are ``on average'' either cocoercive or Lipschitz continuous and monotone, with parameter $L$. The resulting oracle complexity of our methods, which provide guarantees for the last iterate and for a (computable) operator norm residual, is $\widetilde{\mathcal{O}}( n + \sqrt{n}L\varepsilon^{-1})$, which improves upon existing methods by a factor up to $\sqrt{n}$. This constitutes the first variance reduction-type result for general finite-sum monotone inclusions and for more specific problems such as convex-concave optimization when operator norm residual is the optimality measure. We further argue that, up to poly-logarithmic factors, this complexity is unimprovable in the monotone Lipschitz setting; i.e., the provided result is near-optimal.
Never Train from Scratch: Fair Comparison of Long-Sequence Models Requires Data-Driven Priors
Authors: Ido Amos, Jonathan Berant, Ankit Gupta
Date: 2023-10-04 00:00:00
Tasks: Denoising, State Space Models

Modeling long-range dependencies across sequences is a longstanding goal in machine learning and has led to architectures, such as state space models, that dramatically outperform Transformers on long sequences. However, these impressive empirical gains have been by and large demonstrated on benchmarks (e.g. Long Range Arena), where models are randomly initialized and trained to predict a target label from an input sequence. In this work, we show that random initialization leads to gross overestimation of the differences between architectures and that pretraining with standard denoising objectives, using $\textit{only the downstream task data}$, leads to dramatic gains across multiple architectures and to very small gaps between Transformers and state space models (SSMs). In stark contrast to prior works, we find vanilla Transformers to match the performance of S4 on Long Range Arena when properly pretrained, and we improve the best reported results of SSMs on the PathX-256 task by 20 absolute points. Subsequently, we analyze the utility of previously-proposed structured parameterizations for SSMs and show they become mostly redundant in the presence of data-driven initialization obtained through pretraining. Our work shows that, when evaluating different architectures on supervised tasks, incorporation of data-driven priors via pretraining is essential for reliable performance estimation, and can be done efficiently.
Fast, Expressive SE$(n)$ Equivariant Networks through Weight-Sharing in Position-Orientation Space
Authors: Erik J Bekkers, Sharvaree Vadgama, Rob D Hesselink, Putri A van der Linden, David W Romero
Date: 2023-10-04 00:00:00
Tasks: Computational Efficiency, Position, Trajectory Forecasting

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions $\mathbb{R}^3$, position and orientations $\mathbb{R}^3 {\times} S^2$, and the group $SE(3)$ itself. Among these, $\mathbb{R}^3 {\times} S^2$ is an optimal choice due to the ability to represent directional information, which $\mathbb{R}^3$ methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full $SE(3)$ group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.
Dual Conic Proxies for AC Optimal Power Flow
Authors: Guancheng Qiu, Mathieu Tanneau, Pascal Van Hentenryck
Date: 2023-10-04 00:00:00
Tasks: Self-Supervised Learning, valid

In recent years, there has been significant interest in the development of machine learning-based optimization proxies for AC Optimal Power Flow (AC-OPF). Although significant progress has been achieved in predicting high-quality primal solutions, no existing learning-based approach can provide valid dual bounds for AC-OPF. This paper addresses this gap by training optimization proxies for a convex relaxation of AC-OPF. Namely, the paper considers a second-order cone (SOC) relaxation of AC-OPF, and proposes \revision{a novel architecture} that embeds a fast, differentiable (dual) feasibility recovery, thus providing valid dual bounds. The paper combines this new architecture with a self-supervised learning scheme, which alleviates the need for costly training data generation. Extensive numerical experiments on medium- and large-scale power grids demonstrate the efficiency and scalability of the proposed methodology.
Co-modeling the Sequential and Graphical Routes for Peptide Representation Learning
Authors: Zihan Liu, Ge Wang, Jiaqi Wang, Jiangbin Zheng, Stan Z. Li
Date: 2023-10-04 00:00:00
Tasks: Contrastive Learning, Representation Learning

Peptides are formed by the dehydration condensation of multiple amino acids. The primary structure of a peptide can be represented either as an amino acid sequence or as a molecular graph consisting of atoms and chemical bonds. Previous studies have indicated that deep learning routes specific to sequential and graphical peptide forms exhibit comparable performance on downstream tasks. Despite the fact that these models learn representations of the same modality of peptides, we find that they explain their predictions differently. Considering sequential and graphical models as two experts making inferences from different perspectives, we work on fusing expert knowledge to enrich the learned representations for improving the discriminative performance. To achieve this, we propose a peptide co-modeling method, RepCon, which employs a contrastive learning-based framework to enhance the mutual information of representations from decoupled sequential and graphical end-to-end models. It considers representations from the sequential encoder and the graphical encoder for the same peptide sample as a positive pair and learns to enhance the consistency of representations between positive sample pairs and to repel representations between negative pairs. Empirical studies of RepCon and other co-modeling methods are conducted on open-source discriminative datasets, including aggregation propensity, retention time, antimicrobial peptide prediction, and family classification from Peptide Database. Our results demonstrate the superiority of the co-modeling approach over independent modeling, as well as the superiority of RepCon over other methods under the co-modeling framework. In addition, the attribution on RepCon further corroborates the validity of the approach at the level of model explanation.
A Fisher-Rao gradient flow for entropy-regularised Markov decision processes in Polish spaces
Authors: Bekzhan Kerimkulov, James-Michael Leahy, David Siska, Lukasz Szpruch, Yufei Zhang
Date: 2023-10-04 00:00:00
Tasks: LEMMA

We study the global convergence of a Fisher-Rao policy gradient flow for infinite-horizon entropy-regularised Markov decision processes with Polish state and action space. The flow is a continuous-time analogue of a policy mirror descent method. We establish the global well-posedness of the gradient flow and demonstrate its exponential convergence to the optimal policy. Moreover, we prove the flow is stable with respect to gradient evaluation, offering insights into the performance of a natural policy gradient flow with log-linear policy parameterisation. To overcome challenges stemming from the lack of the convexity of the objective function and the discontinuity arising from the entropy regulariser, we leverage the performance difference lemma and the duality relationship between the gradient and mirror descent flows. Our analysis provides a theoretical foundation for developing various discrete policy gradient algorithms.
HappyFeat -- An interactive and efficient BCI framework for clinical applications
Authors: Arthur Desbois, Tristan Venot, Fabrizio De Vico Fallani, Marie-Constance Corsi
Date: 2023-10-04 00:00:00
Tasks: Brain Computer Interface, feature selection, Functional Connectivity, Motor Imagery

Brain-Computer Interface (BCI) systems allow users to perform actions by translating their brain activity into commands. Such systems usually need a training phase, consisting in training a classification algorithm to discriminate between mental states using specific features from the recorded signals. This phase of feature selection and training is crucial for BCI performance and presents specific constraints to be met in a clinical context, such as post-stroke rehabilitation. In this paper, we present HappyFeat, a software making Motor Imagery (MI) based BCI experiments easier, by gathering all necessary manipulations and analysis in a single convenient GUI and via automation of experiment or analysis parameters. The resulting workflow allows for effortlessly selecting the best features, helping to achieve good BCI performance in time-constrained environments. Alternative features based on Functional Connectivity can be used and compared or combined with Power Spectral Density, allowing a network-oriented approach. We then give details of HappyFeat's main mechanisms, and a review of its performances in typical use cases. We also show that it can be used as an efficient tool for comparing different metrics extracted from the signals, to train the classification algorithm. To this end, we show a comparison between the commonly-used Power Spectral Density and network metrics based on Functional Connectivity. HappyFeat is available as an open-source project which can be freely downloaded on GitHub.
Online Constraint Tightening in Stochastic Model Predictive Control: A Regression Approach
Authors: Alexandre Capone, Tim Brüdigam, Sandra Hirche
Date: 2023-10-04 00:00:00
Tasks: Model Predictive Control, regression

Solving chance-constrained stochastic optimal control problems is a significant challenge in control. This is because no analytical solutions exist for up to a handful of special cases. A common and computationally efficient approach for tackling chance-constrained stochastic optimal control problems consists of reformulating the chance constraints as hard constraints with a constraint-tightening parameter. However, in such approaches, the choice of constraint-tightening parameter remains challenging, and guarantees can mostly be obtained assuming that the process noise distribution is known a priori. Moreover, the chance constraints are often not tightly satisfied, leading to unnecessarily high costs. This work proposes a data-driven approach for learning the constraint-tightening parameters online during control. To this end, we reformulate the choice of constraint-tightening parameter for the closed-loop as a binary regression problem. We then leverage a highly expressive \gls{gp} model for binary regression to approximate the smallest constraint-tightening parameters that satisfy the chance constraints. By tuning the algorithm parameters appropriately, we show that the resulting constraint-tightening parameters satisfy the chance constraints up to an arbitrarily small margin with high probability. Our approach yields constraint-tightening parameters that tightly satisfy the chance constraints in numerical experiments, resulting in a lower average cost than three other state-of-the-art approaches.
Hoeffding's Inequality for Markov Chains under Generalized Concentrability Condition
Authors: Hao Chen, Abhishek Gupta, Yin Sun, Ness Shroff
Date: 2023-10-04 00:00:00

This paper studies Hoeffding's inequality for Markov chains under the generalized concentrability condition defined via integral probability metric (IPM). The generalized concentrability condition establishes a framework that interpolates and extends the existing hypotheses of Markov chain Hoeffding-type inequalities. The flexibility of our framework allows Hoeffding's inequality to be applied beyond the ergodic Markov chains in the traditional sense. We demonstrate the utility by applying our framework to several non-asymptotic analyses arising from the field of machine learning, including (i) a generalization bound for empirical risk minimization with Markovian samples, (ii) a finite sample guarantee for Ployak-Ruppert averaging of SGD, and (iii) a new regret bound for rested Markovian bandits with general state space.
Optimal Transport with Adaptive Regularisation
Authors: Hugues van Assel, Titouan Vayer, Remi Flamary, Nicolas Courty
Date: 2023-10-04 00:00:00
Tasks: Domain Adaptation

Regularising the primal formulation of optimal transport (OT) with a strictly convex term leads to enhanced numerical complexity and a denser transport plan. Many formulations impose a global constraint on the transport plan, for instance by relying on entropic regularisation. As it is more expensive to diffuse mass for outlier points compared to central ones, this typically results in a significant imbalance in the way mass is spread across the points. This can be detrimental for some applications where a minimum of smoothing is required per point. To remedy this, we introduce OT with Adaptive RegularIsation (OTARI), a new formulation of OT that imposes constraints on the mass going in or/and out of each point. We then showcase the benefits of this approach for domain adaptation.
Enhancing Ayurvedic Diagnosis using Multinomial Naive Bayes and K-modes Clustering: An Investigation into Prakriti Types and Dosha Overlapping
Authors: Pranav Bidve, Shalini Mishra, Annapurna J
Date: 2023-10-04 00:00:00
Tasks: Clustering, feature selection

The identification of Prakriti types for the human body is a long-lost medical practice in finding the harmony between the nature of human beings and their behaviour. There are 3 fundamental Prakriti types of individuals. A person can belong to any Dosha. In the existing models, researchers have made use of SVM, KNN, PCA, Decision Tree, and various other algorithms. The output of these algorithms was quite decent, but it can be enhanced with the help of Multinomial Naive Bayes and K-modes clustering. Most of the researchers have confined themselves to 3 basic classes. This might not be accurate in the real-world scenario, where overlapping might occur. Considering these, we have classified the Doshas into 7 categories, which includes overlapping of Doshas. These are namely, VATT-Dosha, PITT-Dosha, KAPH-Dosha, VATT-PITT-Dosha, PITT-KAPH-Dosha, KAPH-VATT-Dosha, and VATT-PITT-KAPH-Dosha. The data used contains a balanced set of all individual entries on which preprocessing steps of machine learning have been performed. Chi-Square test for handling categorical data is being used for feature selection. For model fitting, the method used in this approach is K-modes clustering. The empirical results demonstrate a better result while using the MNB classifier. All key findings of this work have achieved 0.90 accuracy, 0.81 precision, 0.91 F-score, and 0.90 recall. The discussion suggests a provident analysis of the seven clusters and predicts their occurrence. The results have been consolidated to improve the Ayurvedic advancements with machine learning.
Attention-based Multi-task Learning for Base Editor Outcome Prediction
Authors: Amina Mollaysa, Ahmed Allam, Michael Krauthammer
Date: 2023-10-04 00:00:00
Tasks: Multi-Task Learning

Human genetic diseases often arise from point mutations, emphasizing the critical need for precise genome editing techniques. Among these, base editing stands out as it allows targeted alterations at the single nucleotide level. However, its clinical application is hindered by low editing efficiency and unintended mutations, necessitating extensive trial-and-error experimentation in the laboratory. To speed up this process, we present an attention-based two-stage machine learning model that learns to predict the likelihood of all possible editing outcomes for a given genomic target sequence. We further propose a multi-task learning schema to jointly learn multiple base editors (i.e. variants) at once. Our model's predictions consistently demonstrated a strong correlation with the actual experimental results on multiple datasets and base editor variants. These results provide further validation for the models' capacity to enhance and accelerate the process of refining base editing designs.
ELUQuant: Event-Level Uncertainty Quantification in Deep Inelastic Scattering
Authors: Cristiano Fanelli, James Giroux
Date: 2023-10-04 00:00:00
Tasks: Anomaly Detection, Decision Making, Uncertainty Quantification

We introduce a physics-informed Bayesian Neural Network (BNN) with flow approximated posteriors using multiplicative normalizing flows (MNF) for detailed uncertainty quantification (UQ) at the physics event-level. Our method is capable of identifying both heteroskedastic aleatoric and epistemic uncertainties, providing granular physical insights. Applied to Deep Inelastic Scattering (DIS) events, our model effectively extracts the kinematic variables $x$, $Q^2$, and $y$, matching the performance of recent deep learning regression techniques but with the critical enhancement of event-level UQ. This detailed description of the underlying uncertainty proves invaluable for decision-making, especially in tasks like event filtering. It also allows for the reduction of true inaccuracies without directly accessing the ground truth. A thorough DIS simulation using the H1 detector at HERA indicates possible applications for the future EIC. Additionally, this paves the way for related tasks such as data quality monitoring and anomaly detection. Remarkably, our approach effectively processes large samples at high rates.
Spline-based neural network interatomic potentials: blending classical and machine learning models
Authors: Joshua A. Vita, Dallas R. Trinkle
Date: 2023-10-04 00:00:00

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are strictly necessary for constructing high-quality IPs. In this work, we introduce a new MLIP framework which blends the simplicity of spline-based MEAM (s-MEAM) potentials with the flexibility of a neural network (NN) architecture. The proposed framework, which we call the spline-based neural network potential (s-NNP), is a simplified version of the traditional NNP that can be used to describe complex datasets in a computationally efficient manner. We demonstrate how this framework can be used to probe the boundary between classical and ML IPs, highlighting the benefits of key architectural changes. Furthermore, we show that using spline filters for encoding atomic environments results in a readily interpreted embedding layer which can be coupled with modifications to the NN to incorporate expected physical behaviors and improve overall interpretability. Finally, we test the flexibility of the spline filters, observing that they can be shared across multiple chemical systems in order to provide a convenient reference point from which to begin performing cross-system analyses.
FroSSL: Frobenius Norm Minimization for Efficient Multiview Self-Supervised Learning
Authors: Oscar Skean, Aayush Dhakal, Nathan Jacobs, Luis Gonzalo Sanchez Giraldo
Date: 2023-10-04 00:00:00
Tasks: Representation Learning, Self-Supervised Learning

Self-supervised learning (SSL) is a popular paradigm for representation learning. Recent multiview methods can be classified as sample-contrastive, dimension-contrastive, or asymmetric network-based, with each family having its own approach to avoiding informational collapse. While these families converge to solutions of similar quality, it can be empirically shown that some methods are epoch-inefficient and require longer training to reach a target performance. Two main approaches to improving efficiency are covariance eigenvalue regularization and using more views. However, these two approaches are difficult to combine due to the computational complexity of computing eigenvalues. We present the objective function FroSSL which reconciles both approaches while avoiding eigendecomposition entirely. FroSSL works by minimizing covariance Frobenius norms to avoid collapse and minimizing mean-squared error to achieve augmentation invariance. We show that FroSSL reaches competitive accuracies more quickly than any other SSL method and provide theoretical and empirical support that this faster convergence is due to how FroSSL affects the eigenvalues of the embedding covariance matrices. We also show that FroSSL learns competitive representations on linear probe evaluation when used to train a ResNet-18 on several datasets, including STL-10, Tiny ImageNet, and ImageNet-100.