pwc-archive/papers-with-abstracts huggingface dataset:
Forward $χ^2$ Divergence Based Variational Importance Sampling
Authors: Chengrui Li, Yule Wang, Weihan Li, Anqi Wu
Date: 2023-11-04 00:00:00
Tasks: parameter estimation, Variational Inference

Maximizing the log-likelihood is a crucial aspect of learning latent variable models, and variational inference (VI) stands as the commonly adopted method. However, VI can encounter challenges in achieving a high log-likelihood when dealing with complicated posterior distributions. In response to this limitation, we introduce a novel variational importance sampling (VIS) approach that directly estimates and maximizes the log-likelihood. VIS leverages the optimal proposal distribution, achieved by minimizing the forward $\chi^2$ divergence, to enhance log-likelihood estimation. We apply VIS to various popular latent variable models, including mixture models, variational auto-encoders, and partially observable generalized linear models. Results demonstrate that our approach consistently outperforms state-of-the-art baselines, both in terms of log-likelihood and model parameter estimation.
LocoMuJoCo: A Comprehensive Imitation Learning Benchmark for Locomotion
Authors: Firas Al-Hafez, Guoping Zhao, Jan Peters, Davide Tateo
Date: 2023-11-04 00:00:00
Tasks: Benchmarking, Imitation Learning

Imitation Learning (IL) holds great promise for enabling agile locomotion in embodied agents. However, many existing locomotion benchmarks primarily focus on simplified toy tasks, often failing to capture the complexity of real-world scenarios and steering research toward unrealistic domains. To advance research in IL for locomotion, we present a novel benchmark designed to facilitate rigorous evaluation and comparison of IL algorithms. This benchmark encompasses a diverse set of environments, including quadrupeds, bipeds, and musculoskeletal human models, each accompanied by comprehensive datasets, such as real noisy motion capture data, ground truth expert data, and ground truth sub-optimal data, enabling evaluation across a spectrum of difficulty levels. To increase the robustness of learned agents, we provide an easy interface for dynamics randomization and offer a wide range of partially observable tasks to train agents across different embodiments. Finally, we provide handcrafted metrics for each task and ship our benchmark with state-of-the-art baseline algorithms to ease evaluation and enable fast benchmarking.
Uncertainty Quantification in Multivariable Regression for Material Property Prediction with Bayesian Neural Networks
Authors: Longze li, Jiang Chang, Aleksandar Vakanski, Yachun Wang, Tiankai Yao, Min Xian
Date: 2023-11-04 00:00:00
Tasks: Active Learning, Decision Making, Property Prediction, regression, Uncertainty Quantification, Variational Inference

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be overstated. UQ in material property prediction poses unique challenges, including the multi-scale and multi-physics nature of advanced materials, intricate interactions between numerous factors, limited availability of large curated datasets for model training, etc. Recently, Bayesian Neural Networks (BNNs) have emerged as a promising approach for UQ, offering a probabilistic framework for capturing uncertainties within neural networks. In this work, we introduce an approach for UQ within physics-informed BNNs, which integrates knowledge from governing laws in material modeling to guide the models toward physically consistent predictions. To evaluate the effectiveness of this approach, we present case studies for predicting the creep rupture life of steel alloys. Experimental validation with three datasets of collected measurements from creep tests demonstrates the ability of BNNs to produce accurate point and uncertainty estimates that are competitive or exceed the performance of the conventional method of Gaussian Process Regression. Similarly, we evaluated the suitability of BNNs for UQ in an active learning application and reported competitive performance. The most promising framework for creep life prediction is BNNs based on Markov Chain Monte Carlo approximation of the posterior distribution of network parameters, as it provided more reliable results in comparison to BNNs based on variational inference approximation or related NNs with probabilistic outputs. The codes are available at: https://github.com/avakanski/Creep-uncertainty-quantification.
Individualized Policy Evaluation and Learning under Clustered Network Interference
Authors: Yi Zhang, Kosuke Imai
Date: 2023-11-04 00:00:00

Although there is now a large literature on policy evaluation and learning, much of the prior work assumes that the treatment assignment of one unit does not affect the outcome of another unit. Unfortunately, ignoring interference can lead to biased policy evaluation and ineffective learned policies. For example, treating influential individuals who have many friends can generate positive spillover effects, thereby improving the overall performance of an individualized treatment rule (ITR). We consider the problem of evaluating and learning an optimal ITR under clustered network interference (also known as partial interference), where clusters of units are sampled from a population and units may influence one another within each cluster. Unlike previous methods that impose strong restrictions on spillover effects, such as anonymous interference, the proposed methodology only assumes a semiparametric structural model, where each unit's outcome is an additive function of individual treatments within the cluster. Under this model, we propose an estimator that can be used to evaluate the empirical performance of an ITR. We show that this estimator is substantially more efficient than the standard inverse probability weighting estimator, which does not impose any assumption about spillover effects. We derive the finite-sample regret bound for a learned ITR, showing that the use of our efficient evaluation estimator leads to the improved performance of learned policies. We consider both experimental and observational studies, and for the latter, we develop a doubly robust estimator that is semiparametrically efficient and yields an optimal regret bound. Finally, we conduct simulation and empirical studies to illustrate the advantages of the proposed methodology.
Mixed Models with Multiple Instance Learning
Authors: Jan P. Engelmann, Alessandro Palma, Jakub M. Tomczak, Fabian J. Theis, Francesco Paolo Casale
Date: 2023-11-04 00:00:00
Tasks: Computational Efficiency, Multiple Instance Learning, Representation Learning

Predicting patient features from single-cell data can help identify cellular states implicated in health and disease. Linear models and average cell type expressions are typically favored for this task for their efficiency and robustness, but they overlook the rich cell heterogeneity inherent in single-cell data. To address this gap, we introduce MixMIL, a framework integrating Generalized Linear Mixed Models (GLMM) and Multiple Instance Learning (MIL), upholding the advantages of linear models while modeling cell state heterogeneity. By leveraging predefined cell embeddings, MixMIL enhances computational efficiency and aligns with recent advancements in single-cell representation learning. Our empirical results reveal that MixMIL outperforms existing MIL models in single-cell datasets, uncovering new associations and elucidating biological mechanisms across different domains.
Online Non-convex Optimization with Long-term Non-convex Constraints
Authors: Shijie Pan, Wenjie Huang
Date: 2023-11-04 00:00:00

A novel Follow-the-Perturbed-Leader type algorithm is proposed and analyzed for solving general long-term constrained optimization problems in online manner, where the objective and constraints are arbitrarily generated and not necessarily convex. In each period, random linear perturbation and strongly concave perturbation are incorporated in primal and dual directions, respectively, to the offline oracle, and a global minimax point is searched as the solution. Based on a proposed expected static cumulative regret, we derive the first sublinear $O(T^{8/9})$ regret complexity for this class of problems. The proposed algorithm is applied to tackle a long-term (extreme value) constrained river pollutant source identification problem, validate the theoretical results and exhibit superior performance compared to existing methods.
Payoff-based learning with matrix multiplicative weights in quantum games
Date: 2023-11-04 00:00:00
Proceeding: NeurIPS 2023 11

In this paper, we study the problem of learning in quantum games - and other classes of semidefinite games - with scalar, payoff-based feedback. For concreteness, we focus on the widely used matrix multiplicative weights (MMW) algorithm and, instead of requiring players to have full knowledge of the game (and/or each other's chosen states), we introduce a suite of minimal-information matrix multiplicative weights (3MW) methods tailored to different information frameworks. The main difficulty to attaining convergence in this setting is that, in contrast to classical finite games, quantum games have an infinite continuum of pure states (the quantum equivalent of pure strategies), so standard importance-weighting techniques for estimating payoff vectors cannot be employed. Instead, we borrow ideas from bandit convex optimization and we design a zeroth-order gradient sampler adapted to the semidefinite geometry of the problem at hand. As a first result, we show that the 3MW method with deterministic payoff feedback retains the $\mathcal{O}(1/\sqrt{T})$ convergence rate of the vanilla, full information MMW algorithm in quantum min-max games, even though the players only observe a single scalar. Subsequently, we relax the algorithm's information requirements even further and we provide a 3MW method that only requires players to observe a random realization of their payoff observable, and converges to equilibrium at an $\mathcal{O}(T^{-1/4})$ rate. Finally, going beyond zero-sum games, we show that a regularized variant of the proposed 3MW method guarantees local convergence with high probability to all equilibria that satisfy a certain first-order stability condition.
The equivalence of dynamic and strategic stability under regularized learning in games
Date: 2023-11-04 00:00:00
Proceeding: NeurIPS 2023 11

In this paper, we examine the long-run behavior of regularized, no-regret learning in finite games. A well-known result in the field states that the empirical frequencies of no-regret play converge to the game's set of coarse correlated equilibria; however, our understanding of how the players' actual strategies evolve over time is much more limited - and, in many cases, non-existent. This issue is exacerbated further by a series of recent results showing that only strict Nash equilibria are stable and attracting under regularized learning, thus making the relation between learning and pointwise solution concepts particularly elusive. In lieu of this, we take a more general approach and instead seek to characterize the \emph{setwise} rationality properties of the players' day-to-day play. To that end, we focus on one of the most stringent criteria of setwise strategic stability, namely that any unilateral deviation from the set in question incurs a cost to the deviator - a property known as closedness under better replies (club). In so doing, we obtain a far-reaching equivalence between strategic and dynamic stability: a product of pure strategies is closed under better replies if and only if its span is stable and attracting under regularized learning. In addition, we estimate the rate of convergence to such sets, and we show that methods based on entropic regularization (like the exponential weights algorithm) converge at a geometric rate, while projection-based methods converge within a finite number of iterations, even with bandit, payoff-based feedback.
BarcodeBERT: Transformers for Biodiversity Analysis
Authors: Pablo Millan Arias, Niousha Sadjadi, Monireh Safari, ZeMing Gong, Austin T. Wang, Joakim Bruslund Haurum, Iuliia Zarubiieva, Dirk Steinke, Lila Kari, Angel X. Chang, Scott C. Lowe, Graham W. Taylor
Date: 2023-11-04 00:00:00
Tasks: Model Selection

In the global challenge of understanding and characterizing biodiversity, short species-specific genomic sequences known as DNA barcodes play a critical role, enabling fine-grained comparisons among organisms within the same kingdom of life. Although machine learning algorithms specifically designed for the analysis of DNA barcodes are becoming more popular, most existing methodologies rely on generic supervised training algorithms. We introduce BarcodeBERT, a family of models tailored to biodiversity analysis and trained exclusively on data from a reference library of 1.5M invertebrate DNA barcodes. We compared the performance of BarcodeBERT on taxonomic identification tasks against a spectrum of machine learning approaches including supervised training of classical neural architectures and fine-tuning of general DNA foundation models. Our self-supervised pretraining strategies on domain-specific data outperform fine-tuned foundation models, especially in identification tasks involving lower taxa such as genera and species. We also compared BarcodeBERT with BLAST, one of the most widely used bioinformatics tools for sequence searching, and found that our method matched BLAST's performance in species-level classification while being 55 times faster. Our analysis of masking and tokenization strategies also provides practical guidance for building customized DNA language models, emphasizing the importance of aligning model training strategies with dataset characteristics and domain knowledge. The code repository is available at https://github.com/bioscan-ml/BarcodeBERT.
Entropy Aware Training for Fast and Accurate Distributed GNN
Authors: Dhruv Deshmukh, Gagan Raj Gupta, Manisha Chawla, Vishwesh Jatala, Anirban Haldar
Date: 2023-11-04 00:00:00

Several distributed frameworks have been developed to scale Graph Neural Networks (GNNs) on billion-size graphs. On several benchmarks, we observe that the graph partitions generated by these frameworks have heterogeneous data distributions and class imbalance, affecting convergence, and resulting in lower performance than centralized implementations. We holistically address these challenges and develop techniques that reduce training time and improve accuracy. We develop an Edge-Weighted partitioning technique to improve the micro average F1 score (accuracy) by minimizing the total entropy. Furthermore, we add an asynchronous personalization phase that adapts each compute-host's model to its local data distribution. We design a class-balanced sampler that considerably speeds up convergence. We implemented our algorithms on the DistDGL framework and observed that our training techniques scale much better than the existing training approach. We achieved a (2-3x) speedup in training time and 4\% improvement on average in micro-F1 scores on 5 large graph benchmarks compared to the standard baselines.
NeuroEvoBench: Benchmarking Evolutionary Optimizers for Deep Learning Applications
Authors: Robert Tjarko Lange, Yujin Tang, Yingtao Tian
Date: 2023-11-04 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Benchmarking, Deep Learning, Meta-Learning

Recently, the Deep Learning community has become interested in evolutionary optimization (EO) as a means to address hard optimization problems, e.g. meta-learning through long inner loop unrolls or optimizing non-differentiable operators. One core reason for this trend has been the recent innovation in hardware acceleration and compatible software - making distributed population evaluations much easier than before. Unlike for gradient descent-based methods though, there is a lack of hyperparameter understanding and best practices for EO - arguably due to severely less 'graduate student descent' and benchmarking being performed for EO methods. Additionally, classical benchmarks from the evolutionary community provide few practical insights for Deep Learning applications. This poses challenges for newcomers to hardware-accelerated EO and hinders significant adoption. Hence, we establish a new benchmark of EO methods (NeuroEvoBench) tailored toward Deep Learning applications and exhaustively evaluate traditional and meta-learned EO. We investigate core scientific questions including resource allocation, fitness shaping, normalization, regularization & scalability of EO. The benchmark is open-sourced at https://github.com/neuroevobench/neuroevobench under Apache-2.0 license.
Riemannian stochastic optimization methods avoid strict saddle points
Date: 2023-11-04 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Dictionary Learning, Policy Gradient Methods, Riemannian optimization, Stochastic Optimization

Many modern machine learning applications - from online principal component analysis to covariance matrix identification and dictionary learning - can be formulated as minimization problems on Riemannian manifolds, and are typically solved with a Riemannian stochastic gradient method (or some variant thereof). However, in many cases of interest, the resulting minimization problem is not geodesically convex, so the convergence of the chosen solver to a desirable solution - i.e., a local minimizer - is by no means guaranteed. In this paper, we study precisely this question, that is, whether stochastic Riemannian optimization algorithms are guaranteed to avoid saddle points with probability 1. For generality, we study a family of retraction-based methods which, in addition to having a potentially much lower per-iteration cost relative to Riemannian gradient descent, include other widely used algorithms, such as natural policy gradient methods and mirror descent in ordinary convex spaces. In this general setting, we show that, under mild assumptions for the ambient manifold and the oracle providing gradient information, the policies under study avoid strict saddle points / submanifolds with probability 1, from any initial condition. This result provides an important sanity check for the use of gradient methods on manifolds as it shows that, almost always, the limit state of a stochastic Riemannian algorithm can only be a local minimizer.
From Trojan Horses to Castle Walls: Unveiling Bilateral Data Poisoning Effects in Diffusion Models
Authors: Zhuoshi Pan, Yuguang Yao, Gaowen Liu, Bingquan Shen, H. Vicky Zhao, Ramana Rao Kompella, Sijia Liu
Date: 2023-11-04 00:00:00
Tasks: Backdoor Attack, backdoor defense, Data Poisoning, image-classification, Image Classification, Image Generation, Memorization

While state-of-the-art diffusion models (DMs) excel in image generation, concerns regarding their security persist. Earlier research highlighted DMs' vulnerability to data poisoning attacks, but these studies placed stricter requirements than conventional methods like `BadNets' in image classification. This is because the art necessitates modifications to the diffusion training and sampling procedures. Unlike the prior work, we investigate whether BadNets-like data poisoning methods can directly degrade the generation by DMs. In other words, if only the training dataset is contaminated (without manipulating the diffusion process), how will this affect the performance of learned DMs? In this setting, we uncover bilateral data poisoning effects that not only serve an adversarial purpose (compromising the functionality of DMs) but also offer a defensive advantage (which can be leveraged for defense in classification tasks against poisoning attacks). We show that a BadNets-like data poisoning attack remains effective in DMs for producing incorrect images (misaligned with the intended text conditions). Meanwhile, poisoned DMs exhibit an increased ratio of triggers, a phenomenon we refer to as `trigger amplification', among the generated images. This insight can be then used to enhance the detection of poisoned training data. In addition, even under a low poisoning ratio, studying the poisoning effects of DMs is also valuable for designing robust image classifiers against such attacks. Last but not least, we establish a meaningful linkage between data poisoning and the phenomenon of data replications by exploring DMs' inherent data memorization tendencies.
TACNET: Temporal Audio Source Counting Network
Authors: Amirreza Ahmadnejad, Ahmad Mahmmodian Darviishani, Mohmmad Mehrdad Asadi, Sajjad Saffariyeh, Pedram Yousef, Emad Fatemizadeh
Date: 2023-11-04 00:00:00

In this paper, we introduce the Temporal Audio Source Counting Network (TaCNet), an innovative architecture that addresses limitations in audio source counting tasks. TaCNet operates directly on raw audio inputs, eliminating complex preprocessing steps and simplifying the workflow. Notably, it excels in real-time speaker counting, even with truncated input windows. Our extensive evaluation, conducted using the LibriCount dataset, underscores TaCNet's exceptional performance, positioning it as a state-of-the-art solution for audio source counting tasks. With an average accuracy of 74.18 percentage over 11 classes, TaCNet demonstrates its effectiveness across diverse scenarios, including applications involving Chinese and Persian languages. This cross-lingual adaptability highlights its versatility and potential impact.
MATA*: Combining Learnable Node Matching with A* Algorithm for Approximate Graph Edit Distance Computation
Authors: Junfeng Liu, Min Zhou, Shuai Ma, Lujia Pan
Date: 2023-11-04 00:00:00
Tasks: Graph Similarity

Graph Edit Distance (GED) is a general and domain-agnostic metric to measure graph similarity, widely used in graph search or retrieving tasks. However, the exact GED computation is known to be NP-complete. For instance, the widely used A* algorithms explore the entire search space to find the optimal solution which inevitably suffers scalability issues. Learning-based methods apply graph representation techniques to learn the GED by formulating a regression task, which can not recover the edit path and lead to inaccurate GED approximation (i.e., the predicted GED is smaller than the exact). To this end, in this work, we present a data-driven hybrid approach MATA* for approximate GED computation based on Graph Neural Networks (GNNs) and A* algorithms, which models from the perspective of learning to match nodes instead of directly regressing GED. Specifically, aware of the structure-dominant operations (i.e.,node and edge insertion/deletion) property in GED computation, a structure-enhanced GNN is firstly designed to jointly learn local and high-order structural information for node embeddings for node matchings. Second, top-k candidate nodes are produced via a differentiable top-k operation to enable the training for node matchings, which is adhering to another property of GED, i.e., multiple optimal node matchings. Third, benefiting from the candidate nodes, MATA* only performs on the promising search directions, reaching the solution efficiently. Finally, extensive experiments show the superiority of MATA* as it significantly outperforms the combinatorial search-based, learning-based and hybrid methods and scales well to large-size graphs.