相关论文: Learning Pair Potentials using Differentiable Simu…

Processing data collected by a network of agents often boils down to solving an optimization problem. The distributed nature of these problems calls for methods that are, themselves, distributed. While most collaborative learning problems…

We present doubly stochastic gradient MCMC, a simple and generic method for (approximate) Bayesian inference of deep generative models (DGMs) in a collapsed continuous parameter space. At each MCMC sampling step, the algorithm randomly…

Neural network approaches for meta-learning distributions over functions have desirable properties such as increased flexibility and a reduced complexity of inference. Building on the successes of denoising diffusion models for generative…

Score-based modeling through stochastic differential equations (SDEs) has provided a new perspective on diffusion models, and demonstrated superior performance on continuous data. However, the gradient of the log-likelihood function, i.e.,…

In this paper, we design a novel distributed learning algorithm using stochastic compressed communications. In detail, we pursue a modular approach, merging ADMM and a gradient-based approach, benefiting from the robustness of the former…

Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel- and grid-based…

Discrete diffusion models represent a significant advance in generative modeling, demonstrating remarkable success in synthesizing complex, high-quality discrete data. However, to avoid exponential computational costs, they typically rely…

The development of next-generation molecular simulation models requires moving beyond pre-defined functional forms toward machine learning (ML) techniques that directly capture multiscale physics. Here, we demonstrate such an approach using…

Numerical simulations provide key insights into many physical, real-world problems. However, while these simulations are solved on a full 3D domain, most analysis only require a reduced set of metrics (e.g. plane-level concentrations). This…

Complex systems are often characterized by the interplay of multiple interconnected dynamical processes operating across a range of temporal scales. This phenomenon is widespread in both biological and artificial scenarios, making it…

Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the…

We present a method for learning "spectrally descriptive" edge weights for graphs. We generalize a previously known distance measure on graphs (Graph Diffusion Distance), thereby allowing it to be tuned to minimize an arbitrary loss…

This paper addresses learning of sparse structural changes or differential network between two classes of non-paranormal graphical models. We assume a multi-source and heterogeneous dataset is available for each class, where the covariance…

We consider the problem of estimating parameter sensitivities for stochastic models of multiscale reaction networks. These sensitivity values are important for model analysis, and, the methods that currently exist for sensitivity estimation…

Feature ranking and selection is a widely used approach in various applications of supervised dimensionality reduction in discriminative machine learning. Nevertheless there exists significant evidence on feature ranking and selection…

The Linear Parameter Varying Dynamical System (LPV-DS) is an effective approach that learns stable, time-invariant motion policies using statistical modeling and semi-definite optimization to encode complex motions for reactive robot…

Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…

Information delivery using chemical molecules is an integral part of biology at multiple distance scales and has attracted recent interest in bioengineering and communication theory. Potential applications include cooperative networks with…

Denoising diffusion probabilistic models (DDPM) are a class of generative models which have recently been shown to produce excellent samples. We show that with a few simple modifications, DDPMs can also achieve competitive log-likelihoods…

Industrial prognostics focuses on utilizing degradation signals to forecast and continually update the residual useful life of complex engineering systems. However, existing prognostic models for systems with multiple failure modes face…