相关论文: Generative deep-learning reveals collective variab…

We study the structure of Fermionic networks, i.e., a model of networks based on the behavior of fermionic gases, and we analyze dynamical processes over them. In this model, particle dynamics have been mapped to the domain of networks,…

Given (small amounts of) time-series' data from a high-dimensional, fine-grained, multiscale dynamical system, we propose a generative framework for learning an effective, lower-dimensional, coarse-grained dynamical model that is predictive…

We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving "hidden"…

Understanding kinetics and thermodynamics profile of biomolecules is necessary to understand their functional roles which has a major impact in mechanism driven drug discovery. Molecular dynamics simulation has been routinely used to…

Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these…

This article considers the generative modeling of the (mixed) states of quantum systems, and an approach based on denoising diffusion model is proposed. The key contribution is an algorithmic innovation that respects the physical nature of…

We introduce a new framework for manipulating and interacting with deep generative models that we call network bending. We present a comprehensive set of deterministic transformations that can be inserted as distinct layers into the…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

This paper introduces a novel approach to probabilistic deep learning, kernel density matrices, which provide a simpler yet effective mechanism for representing joint probability distributions of both continuous and discrete random…

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

With the recent development of new geometric and angular-radial frameworks for multivariate extremes, reliably simulating from angular variables in moderate-to-high dimensions is of increasing importance. Empirical approaches have the…

A core problem in machine learning is to learn expressive latent variables for model prediction on complex data that involves multiple sub-components in a flexible and interpretable fashion. Here, we develop an approach that improves…

Deep neural networks (DNNs) are powerful tools for compressing and distilling information. Their scale and complexity, often involving billions of inter-dependent parameters, render direct microscopic analysis difficult. Under such…

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while…

Developing high-precision models of the nuclear force and propagating the associated uncertainties in quantum many-body calculations of nuclei and nuclear matter remain key challenges for ab initio nuclear theory. In the present work we…

Reconciling symbolic and distributed representations is a crucial challenge that can potentially resolve the limitations of current deep learning. Remarkable advances in this direction have been achieved recently via generative…

Quantum generative learning is a promising application of quantum computers, but faces several trainability challenges, including the difficulty in experimental gradient estimations. For certain structured quantum generative models,…

Connectivity estimation is challenging in the context of high-dimensional data. A useful preprocessing step is to group variables into clusters, however, it is not always clear how to do so from the perspective of connectivity estimation.…

Scenario generation is a fundamental and crucial tool for decision-making in power systems with high-penetration renewables. Based on big historical data, a novel federated deep generative learning framework, called Fed-LSGAN, is proposed…