OpenRaiser/Intern-Atlas huggingface dataset:
Learning to Optimize for Reinforcement Learning
Venue: arXiv cs.LG 2024
Year: 2024

In recent years, by leveraging more data, computation, and diverse tasks, learned optimizers have achieved remarkable success in supervised learning, outperforming classical hand-designed optimizers. Reinforcement learning (RL) is essentially different from supervised learning, and in practice, these learned optimizers do not work well even in simple RL tasks. We investigate this phenomenon and identify two issues. First, the agent-gradient distribution is non-independent and identically distributed, leading to inefficient meta-training. Moreover, due to highly stochastic agent-environment interactions, the agent-gradients have high bias and variance, which increases the difficulty of learning an optimizer for RL. We propose pipeline training and a novel optimizer structure with a good inductive bias to address these issues, making it possible to learn an optimizer for reinforcement learning from scratch. We show that, although only trained in toy tasks, our learned optimizer can generalize to unseen complex tasks in Brax.
A Reduction-based Framework for Sequential Decision Making with Delayed Feedback
Venue: arXiv cs.LG 2024
Year: 2024

We study stochastic delayed feedback in general multi-agent sequential decision making, which includes bandits, single-agent Markov decision processes (MDPs), and Markov games (MGs). We propose a novel reduction-based framework, which turns any multi-batched algorithm for sequential decision making with instantaneous feedback into a sample-efficient algorithm that can handle stochastic delays in sequential decision making. By plugging different multi-batched algorithms into our framework, we provide several examples demonstrating that our framework not only matches or improves existing results for bandits, tabular MDPs, and tabular MGs, but also provides the first line of studies on delays in sequential decision making with function approximation. In summary, we provide a complete set of sharp results for multi-agent sequential decision making with delayed feedback.
DCEM: A deep complementary energy method for solid mechanics
Venue: arXiv cs.LG 2024
Year: 2024

In recent years, the rapid advancement of deep learning has significantly impacted various fields, particularly in solving partial differential equations (PDEs) in the realm of solid mechanics, benefiting greatly from the remarkable approximation capabilities of neural networks. In solving PDEs, Physics-Informed Neural Networks (PINNs) and the Deep Energy Method (DEM) have garnered substantial attention. The principle of minimum potential energy and complementary energy are two important variational principles in solid mechanics. However, the well-known Deep Energy Method (DEM) is based on the principle of minimum potential energy, but there lacks the important form of minimum complementary energy. To bridge this gap, we propose the deep complementary energy method (DCEM) based on the principle of minimum complementary energy. The output function of DCEM is the stress function, which inherently satisfies the equilibrium equation. We present numerical results using the Prandtl and Airy stress functions, and compare DCEM with existing PINNs and DEM algorithms when modeling representative mechanical problems. The results demonstrate that DCEM outperforms DEM in terms of stress accuracy and efficiency and has an advantage in dealing with complex displacement boundary conditions, which is supported by theoretical analyses and numerical simulations. We extend DCEM to DCEM-Plus (DCEM-P), adding terms that satisfy partial differential equations. Furthermore, we propose a deep complementary energy operator method (DCEM-O) by combining operator learning with physical equations. Initially, we train DCEM-O using high-fidelity numerical results and then incorporate complementary energy. DCEM-P and DCEM-O further enhance the accuracy and efficiency of DCEM.
Understanding metric-related pitfalls in image analysis validation
Venue: arXiv cs.CV 2024
Year: 2024

Validation metrics are key for the reliable tracking of scientific progress and for bridging the current chasm between artificial intelligence (AI) research and its translation into practice. However, increasing evidence shows that particularly in image analysis, metrics are often chosen inadequately in relation to the underlying research problem. This could be attributed to a lack of accessibility of metric-related knowledge: While taking into account the individual strengths, weaknesses, and limitations of validation metrics is a critical prerequisite to making educated choices, the relevant knowledge is currently scattered and poorly accessible to individual researchers. Based on a multi-stage Delphi process conducted by a multidisciplinary expert consortium as well as extensive community feedback, the present work provides the first reliable and comprehensive common point of access to information on pitfalls related to validation metrics in image analysis. Focusing on biomedical image analysis but with the potential of transfer to other fields, the addressed pitfalls generalize across application domains and are categorized according to a newly created, domain-agnostic taxonomy. To facilitate comprehension, illustrations and specific examples accompany each pitfall. As a structured body of information accessible to researchers of all levels of expertise, this work enhances global comprehension of a key topic in image analysis validation.
Regularization and Optimization in Model-Based Clustering
Venue: arXiv cs.LG 2024
Year: 2024

Due to their conceptual simplicity, k-means algorithm variants have been extensively used for unsupervised cluster analysis. However, one main shortcoming of these algorithms is that they essentially fit a mixture of identical spherical Gaussians to data that vastly deviates from such a distribution. In comparison, general Gaussian Mixture Models (GMMs) can fit richer structures but require estimating a quadratic number of parameters per cluster to represent the covariance matrices. This poses two main issues: (i) the underlying optimization problems are challenging due to their larger number of local minima, and (ii) their solutions can overfit the data. In this work, we design search strategies that circumvent both issues. We develop more effective optimization algorithms for general GMMs, and we combine these algorithms with regularization strategies that avoid overfitting. Through extensive computational analyses, we observe that optimization or regularization in isolation does not substantially improve cluster recovery. However, combining these techniques permits a completely new level of performance previously unachieved by k-means algorithm variants, unraveling vastly different cluster structures. These results shed new light on the current status quo between GMM and k-means methods and suggest the more frequent use of general GMMs for data exploration. To facilitate such applications, we provide open-source code as well as Julia packages (UnsupervisedClustering.jl and RegularizedCovarianceMatrices.jl) implementing the proposed techniques.
Adapting to Continuous Covariate Shift via Online Density Ratio Estimation
Venue: arXiv cs.LG 2024
Year: 2024

Dealing with distribution shifts is one of the central challenges for modern machine learning. One fundamental situation is the covariate shift, where the input distributions of data change from training to testing stages while the input-conditional output distribution remains unchanged. In this paper, we initiate the study of a more challenging scenario -- continuous covariate shift -- in which the test data appear sequentially, and their distributions can shift continuously. Our goal is to adaptively train the predictor such that its prediction risk accumulated over time can be minimized. Starting with the importance-weighted learning, we show the method works effectively if the time-varying density ratios of test and train inputs can be accurately estimated. However, existing density ratio estimation methods would fail due to data scarcity at each time step. To this end, we propose an online method that can appropriately reuse historical information. Our density ratio estimation method is proven to perform well by enjoying a dynamic regret bound, which finally leads to an excess risk guarantee for the predictor. Empirical results also validate the effectiveness.
Causal Estimation of Exposure Shifts with Neural Networks
Venue: arXiv cs.LG 2024
Year: 2024

A fundamental task in causal inference is estimating the effect of distribution shift in the treatment variable. We refer to this problem as shift-response function (SRF) estimation. Existing neural network methods for causal inference lack theoretical guarantees and practical implementations for SRF estimation. In this paper, we introduce Targeted Regularization for Exposure Shifts with Neural Networks (TRESNET), a method to estimate SRFs with robustness and efficiency guarantees. Our contributions are twofold. First, we propose a targeted regularization loss for neural networks with theoretical properties that ensure double robustness and asymptotic efficiency specific to SRF estimation. Second, we extend targeted regularization to support loss functions from the exponential family to accommodate non-continuous outcome distributions (e.g., discrete counts). We conduct benchmark experiments demonstrating TRESNET's broad applicability and competitiveness. We then apply our method to a key policy question in public health to estimate the causal effect of revising the US National Ambient Air Quality Standards (NAAQS) for PM 2.5 from 12 $μg/m^3$ to 9 $μg/m^3$. This change has been recently proposed by the US Environmental Protection Agency (EPA). Our goal is to estimate the reduction in deaths that would result from this anticipated revision using data consisting of 68 million individuals across the U.S.
Detecting Reddit Users with Depression Using a Hybrid Neural Network SBERT-CNN
Venue: arXiv cs.CL 2024
Year: 2024

Depression is a widespread mental health issue, affecting an estimated 3.8% of the global population. It is also one of the main contributors to disability worldwide. Recently it is becoming popular for individuals to use social media platforms (e.g., Reddit) to express their difficulties and health issues (e.g., depression) and seek support from other users in online communities. It opens great opportunities to automatically identify social media users with depression by parsing millions of posts for potential interventions. Deep learning methods have begun to dominate in the field of machine learning and natural language processing (NLP) because of their ease of use, efficient processing, and state-of-the-art results on many NLP tasks. In this work, we propose a hybrid deep learning model which combines a pretrained sentence BERT (SBERT) and convolutional neural network (CNN) to detect individuals with depression with their Reddit posts. The sentence BERT is used to learn the meaningful representation of semantic information in each post. CNN enables the further transformation of those embeddings and the temporal identification of behavioral patterns of users. We trained and evaluated the model performance to identify Reddit users with depression by utilizing the Self-reported Mental Health Diagnoses (SMHD) data. The hybrid deep learning model achieved an accuracy of 0.86 and an F1 score of 0.86 and outperformed the state-of-the-art documented result (F1 score of 0.79) by other machine learning models in the literature. The results show the feasibility of the hybrid model to identify individuals with depression. Although the hybrid model is validated to detect depression with Reddit posts, it can be easily tuned and applied to other text classification tasks and different clinical applications.
Curriculum Graph Machine Learning: A Survey
Venue: arXiv cs.LG 2024
Year: 2024

Graph machine learning has been extensively studied in both academia and industry. However, in the literature, most existing graph machine learning models are designed to conduct training with data samples in a random order, which may suffer from suboptimal performance due to ignoring the importance of different graph data samples and their training orders for the model optimization status. To tackle this critical problem, curriculum graph machine learning (Graph CL), which integrates the strength of graph machine learning and curriculum learning, arises and attracts an increasing amount of attention from the research community. Therefore, in this paper, we comprehensively overview approaches on Graph CL and present a detailed survey of recent advances in this direction. Specifically, we first discuss the key challenges of Graph CL and provide its formal problem definition. Then, we categorize and summarize existing methods into three classes based on three kinds of graph machine learning tasks, i.e., node-level, link-level, and graph-level tasks. Finally, we share our thoughts on future research directions. To the best of our knowledge, this paper is the first survey for curriculum graph machine learning.
Linear Optimal Partial Transport Embedding
Venue: arXiv cs.LG 2024
Year: 2024

Optimal transport (OT) has gained popularity due to its various applications in fields such as machine learning, statistics, and signal processing. However, the balanced mass requirement limits its performance in practical problems. To address these limitations, variants of the OT problem, including unbalanced OT, Optimal partial transport (OPT), and Hellinger Kantorovich (HK), have been proposed. In this paper, we propose the Linear optimal partial transport (LOPT) embedding, which extends the (local) linearization technique on OT and HK to the OPT problem. The proposed embedding allows for faster computation of OPT distance between pairs of positive measures. Besides our theoretical contributions, we demonstrate the LOPT embedding technique in point-cloud interpolation and PCA analysis.
Geometry-Complete Diffusion for 3D Molecule Generation and Optimization
Venue: arXiv cs.LG 2024
Year: 2024

Denoising diffusion probabilistic models (DDPMs) have pioneered new state-of-the-art results in disciplines such as computer vision and computational biology for diverse tasks ranging from text-guided image generation to structure-guided protein design. Along this latter line of research, methods have recently been proposed for generating 3D molecules using equivariant graph neural networks (GNNs) within a DDPM framework. However, such methods are unable to learn important geometric properties of 3D molecules, as they adopt molecule-agnostic and non-geometric GNNs as their 3D graph denoising networks, which notably hinders their ability to generate valid large 3D molecules. In this work, we address these gaps by introducing the Geometry-Complete Diffusion Model (GCDM) for 3D molecule generation, which outperforms existing 3D molecular diffusion models by significant margins across conditional and unconditional settings for the QM9 dataset and the larger GEOM-Drugs dataset, respectively, and generates more novel and unique unconditional 3D molecules for the QM9 dataset compared to previous methods. Importantly, we demonstrate that the geometry-complete denoising process of GCDM learned for 3D molecule generation enables the model to generate a significant proportion of valid and energetically-stable large molecules at the scale of GEOM-Drugs, whereas previous methods fail to do so with the features they learn. Additionally, we show that extensions of GCDM can not only effectively design 3D molecules for specific protein pockets but also that GCDM's geometric features can be repurposed to consistently optimize the geometry and chemical composition of existing 3D molecules for molecular stability and property specificity, demonstrating new versatility of molecular diffusion models. Our source code and data are freely available at https://github.com/BioinfoMachineLearning/Bio-Diffusion.
Feature Likelihood Divergence: Evaluating the Generalization of Generative Models Using Samples
Venue: arXiv cs.LG 2024
Year: 2024

The past few years have seen impressive progress in the development of deep generative models capable of producing high-dimensional, complex, and photo-realistic data. However, current methods for evaluating such models remain incomplete: standard likelihood-based metrics do not always apply and rarely correlate with perceptual fidelity, while sample-based metrics, such as FID, are insensitive to overfitting, i.e., inability to generalize beyond the training set. To address these limitations, we propose a new metric called the Feature Likelihood Divergence (FLD), a parametric sample-based metric that uses density estimation to provide a comprehensive trichotomic evaluation accounting for novelty (i.e., different from the training samples), fidelity, and diversity of generated samples. We empirically demonstrate the ability of FLD to identify overfitting problem cases, even when previously proposed metrics fail. We also extensively evaluate FLD on various image datasets and model classes, demonstrating its ability to match intuitions of previous metrics like FID while offering a more comprehensive evaluation of generative models. Code is available at https://github.com/marcojira/fld.
Deciding Equations in the Time Warp Algebra
Venue: arXiv cs.LO 2024
Year: 2024

Join-preserving maps on the discrete time scale $ω^+$, referred to as time warps, have been proposed as graded modalities that can be used to quantify the growth of information in the course of program execution. The set of time warps forms a simple distributive involutive residuated lattice -- called the time warp algebra -- that is equipped with residual operations relevant to potential applications. In this paper, we show that although the time warp algebra generates a variety that lacks the finite model property, it nevertheless has a decidable equational theory. We also describe an implementation of a procedure for deciding equations in this algebra, written in the OCaml programming language, that makes use of the Z3 theorem prover.
BASICS: Broad quality Assessment of Static point clouds In Compression Scenarios
Venue: arXiv cs.MM 2024
Year: 2024

Point clouds have become increasingly prevalent in representing 3D scenes within virtual environments, alongside 3D meshes. Their ease of capture has facilitated a wide array of applications on mobile devices, from smartphones to autonomous vehicles. Notably, point cloud compression has reached an advanced stage and has been standardized. However, the availability of quality assessment datasets, which are essential for developing improved objective quality metrics, remains limited. In this paper, we introduce BASICS, a large-scale quality assessment dataset tailored for static point clouds. The BASICS dataset comprises 75 unique point clouds, each compressed with four different algorithms including a learning-based method, resulting in the evaluation of nearly 1500 point clouds by 3500 unique participants. Furthermore, we conduct a comprehensive analysis of the gathered data, benchmark existing point cloud quality assessment metrics and identify their limitations. By publicly releasing the BASICS dataset, we lay the foundation for addressing these limitations and fostering the development of more precise quality metrics.
Learning Complex Teamwork Tasks Using a Given Sub-task Decomposition
Venue: arXiv cs.MA 2024
Year: 2024

Training a team to complete a complex task via multi-agent reinforcement learning can be difficult due to challenges such as policy search in a large joint policy space, and non-stationarity caused by mutually adapting agents. To facilitate efficient learning of complex multi-agent tasks, we propose an approach which uses an expert-provided decomposition of a task into simpler multi-agent sub-tasks. In each sub-task, a subset of the entire team is trained to acquire sub-task-specific policies. The sub-teams are then merged and transferred to the target task, where their policies are collectively fine-tuned to solve the more complex target task. We show empirically that such approaches can greatly reduce the number of timesteps required to solve a complex target task relative to training from-scratch. However, we also identify and investigate two problems with naive implementations of approaches based on sub-task decomposition, and propose a simple and scalable method to address these problems which augments existing actor-critic algorithms. We demonstrate the empirical benefits of our proposed method, enabling sub-task decomposition approaches to be deployed in diverse multi-agent tasks.
A Review of Predictive and Contrastive Self-supervised Learning for Medical Images
Venue: arXiv cs.CV 2024
Year: 2024

Over the last decade, supervised deep learning on manually annotated big data has been progressing significantly on computer vision tasks. But the application of deep learning in medical image analysis was limited by the scarcity of high-quality annotated medical imaging data. An emerging solution is self-supervised learning (SSL), among which contrastive SSL is the most successful approach to rivalling or outperforming supervised learning. This review investigates several state-of-the-art contrastive SSL algorithms originally on natural images as well as their adaptations for medical images, and concludes by discussing recent advances, current limitations, and future directions in applying contrastive SSL in the medical domain.
Reinforcement Learning Aided Sequential Optimization for Unsignalized Intersection Management of Robot Traffic
Venue: arXiv cs.RO 2024
Year: 2024

We consider the problem of optimal unsignalized intersection management, wherein we seek to obtain safe and optimal trajectories, for a set of robots that arrive randomly and continually. This problem involves repeatedly solving a mixed integer program (with robot acceleration trajectories as decision variables) with different parameters, for which the computation time using a naive optimization algorithm scales exponentially with the number of robots and lanes. Hence, such an approach is not suitable for real-time implementation. In this paper, we propose a solution framework that combines learning and sequential optimization. In particular, we propose an algorithm for learning a shared policy that given the traffic state information, determines the crossing order of the robots. Then, we optimize the trajectories of the robots sequentially according to that crossing order. This approach inherently guarantees safety at all times. We validate the performance of this approach using extensive simulations and compare our approach against $5$ different heuristics from the literature in $9$ different simulation settings. Our approach, on average, significantly outperforms the heuristics from the literature in various metrics like objective function, weighted average of crossing times and computation time. For example, in some scenarios, we have observed that our approach offers up to $150\%$ improvement in objective value over the first come first serve heuristic. Even on untrained scenarios, our approach shows a consistent improvement (in objective value) of more than $30\%$ over all heuristics under consideration. We also show through simulations that the computation time for our approach scales linearly with the number of robots (assuming all other factors are constant). Learnt policies are implemented on physical robots with slightly modified framework to address real-world challenges.