14 accepted papers
Structured scientific spectra encode rich physical information while satisfying hard constraints such as conservation and spectral geometry. We study a canonical example, the electronic density of states (eDOS), whose accurate prediction is central to materials discovery. Prior methods often (i) dec…
While Large Language Models (LLMs) have demonstrated significant advancements in reasoning and agent-based problem-solving, current evaluation methodologies fail to adequately assess their capabilities: existing benchmarks either rely on closed-ended questions prone to saturation and memorization, o…
Automated interpretation of medical images demands robust modeling of complex visual-semantic relationships while addressing annotation scarcity, label imbalance, and clinical plausibility constraints. We introduce MIRNet (Medical Image Reasoner Network), a novel framework that integrates self-super
Recent developments in brain recording are driving a demand for machine learning tools capable of decoding the latent structure of large populations of neurons. In this paper, we provide a comprehensive survey that outlines the trajectory of Latent Variable Models (LVMs) from early state-space model
Neural solvers for constraint satisfaction problems have achieved remarkable in-distribution accuracy, yet they suffer from a fundamental limitation where persistent constraint violations occur under distribution shifts even when the model reports high confidence. This position paper argues that whe…
Joint Species Distribution Modeling (JSDM) is a key enabler for biodiversity monitoring and conservation planning. However, accurate JSDM faces two coupled challenges: environmental drivers and species distributions are inherently spatio-temporal, while species co-occurrence patterns exhibit complex
Machine learning techniques, especially in the realm of materials design, hold immense promise in predicting the properties of crystal materials and aiding in the discovery of novel crystals with desirable traits. However, crystals possess unique geometric constraints—namely, E(3) invariance for pri…
Integer Linear Programming (ILP) is an essential class of combinatorial optimization problems (COPs). Its inherent NP-hardness has fostered considerable efforts towards the development of heuristic strategies. An emerging approach involves leveraging data-driven methods to automatically learn these…
Core-selecting combinatorial auctions (CAs) restrict the auction result in the core such that no coalitions could improve their utilities by engaging in collusion. The minimum-revenue-core (MRC) rule is a widely used core-selecting payment rule to maximize the total utilities of all bidders. However…
Belief Propagation (BP) is an important message-passing algorithm for various reasoning tasks over graphical models, including solving the Constraint Optimization Problems (COPs). It has been shown that BP can achieve state-of-the-art performance on various benchmarks by mixing old and new messages…
Multi-label classification (MLC) is a prediction task where each sample can have more than one label. We propose a novel contrastive learning boosted multi-label prediction model based on a Gaussian mixture variational autoencoder (C-GMVAE), which learns a multimodal prior space and employs a contra…
Distributed Constraint Optimization Problems (DCOPs) are an important subclass of combinatorial optimization problems, where information and controls are distributed among multiple autonomous agents. Previously, Machine Learning (ML) has been largely applied to solve combinatorial optimization probl…
A key problem in computational sustainability is to understand the distribution of species across landscapes over time. This question gives rise to challenging large-scale prediction problems since (i) hundreds of species have to be simultaneously modeled and (ii) the survey data are usually inflate…
Multi-label classification is the challenging task of predicting the presence and absence of multiple targets, involving representation learning and label correlation modeling. We propose a novel framework for multi-label classification, Multivariate Probit Variational AutoEncoder (MPVAE), that effe…