10 accepted papers
Machine learning force fields (MLFF) have been proposed to accelerate molecular dynamics (MD) simulation, which finds widespread applications in chemistry and biomedical research. Even for the most data-efficient MLFFs, reaching chemical accuracy can require hundreds of frames of force and energy la…
Two-party split learning is a popular technique for learning a model across feature-partitioned data. In this work, we explore whether it is possible for one party to steal the private label information from the other party during split training, and whether there are methods that can protect agains…
Sampling from a Boltzmann distribution to calculate important macro statistics is one of the central tasks in the study of large atomic and molecular systems. Recently, a one-shot configuration sampler, the Boltzmann generator [Noé et al., 2019], is introduced. Though a Boltzmann generator can dir…
Significant advances have been made recently on training neural networks, where the main challenge is in solving an optimization problem with abundant critical points. However, existing approaches to address this issue crucially rely on a restrictive assumption: the training data is drawn from a Gau…
The enormous size of modern deep neural net-works makes it challenging to deploy those models in memory and communication limited scenarios. Thus, compressing a trained model without a significant loss in performance has become an increasingly important task. Tremendous advances has been made recent…
We analyze the Kozachenko–Leonenko (KL) fixed k-nearest neighbor estimator for the differential entropy. We obtain the first uniform upper bound on its performance for any fixed k over H\"{o}lder balls on a torus without assuming any conditions on how close the density could be from zero. Accompanyi…
Discovering a correlation from one variable to another variable is of fundamental scientific and practical interest. While existing correlation measures are suitable for discovering average correlation, they fail to discover hidden or potential correlations. To bridge this gap, (i) we postulate a se…
Estimation of mutual information from observed samples is a basic primitive in machine learning, useful in several learning tasks including correlation mining, information bottleneck, Chow-Liu tree, and conditional independence testing in (causal) graphical models. While mutual information is a quan…
Estimators of information theoretic measures such as entropy and mutual information from samples are a basic workhorse for many downstream applications in modern data science. State of the art approaches have been either geometric (nearest neighbor (NN) based) or kernel based (with bandwidth chosen…
We consider axiomatically the problem of estimating the strength of a conditional dependence relationship P_Y|X from a random variables X to a random variable Y. This has applications in determining the strength of a known causal relationship, where the strength depends only on the conditional distr…