相关论文: Improving Molecular Representation Learning with M…

Reconstructing dynamics using samples from sparsely time-resolved snapshots is an important problem in both natural sciences and machine learning. Here, we introduce a new deep learning approach for solving regularized unbalanced optimal…

We introduce Masked Trajectory Models (MTM) as a generic abstraction for sequential decision making. MTM takes a trajectory, such as a state-action sequence, and aims to reconstruct the trajectory conditioned on random subsets of the same…

Comprehensive understanding of dynamic scenes is a critical prerequisite for intelligent robots to autonomously operate in their environment. Research in this domain, which encompasses diverse perception problems, has primarily been focused…

A machine learning model that generalizes well should obtain low errors on unseen test examples. Thus, if we learn an optimal model in training data, it could have better generalization performance in testing tasks. However, learning such a…

Robot learning is witnessing a significant increase in the size, diversity, and complexity of pre-collected datasets, mirroring trends in domains such as natural language processing and computer vision. Many robot learning methods treat…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Distributional shifts between training and inference time data remain a central challenge in machine learning, often leading to poor performance. It motivated the study of principled approaches for domain alignment, such as optimal…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

Recent advances in large-scale optimal transport have greatly extended its application scenarios in machine learning. However, existing methods either not explicitly learn the transport map or do not support general cost function. In this…

Optimal transport (OT) theory describes general principles to define and select, among many possible choices, the most efficient way to map a probability measure onto another. That theory has been mostly used to estimate, given a pair of…

Optimal Transport (OT) theory investigates the cost-minimizing transport map that moves a source distribution to a target distribution. Recently, several approaches have emerged for learning the optimal transport map for a given cost…

Comparing unpaired samples of a distribution or population taken at different points in time is a fundamental task in many application domains where measuring populations is destructive and cannot be done repeatedly on the same sample, such…

Predicting the future motion of vehicles has been studied using various techniques, including stochastic policies, generative models, and regression. Recent work has shown that classification over a trajectory set, which approximates…

Deep metric learning (DML) is a cornerstone of many computer vision applications. It aims at learning a mapping from the input domain to an embedding space, where semantically similar objects are located nearby and dissimilar objects far…

We present a neural framework for learning conditional optimal transport (OT) maps between probability distributions. Our approach introduces a conditioning mechanism capable of processing both categorical and continuous conditioning…

Manifold learning is a central task in modern statistics and data science. Many datasets (cells, documents, images, molecules) can be represented as point clouds embedded in a high dimensional ambient space, however the degrees of freedom…

To operate intelligently in domestic environments, robots require the ability to understand arbitrary spatial relations between objects and to generalize them to objects of varying sizes and shapes. In this work, we present a novel…

Deep metric learning is essential for visual recognition. The widely used pair-wise (or triplet) based loss objectives cannot make full use of semantical information in training samples or give enough attention to those hard samples during…

Out-of-distribution (OOD) data poses serious challenges in deployed machine learning models, so methods of predicting a model's performance on OOD data without labels are important for machine learning safety. While a number of methods have…

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the…