相关论文: Learning Collective Variables from BioEmu with Tim…

Molecular Dynamics (MD) simulations provide a fundamental tool for characterizing molecular behavior at full atomic resolution, but their applicability is severely constrained by the computational cost. To address this, a surge of deep…

In this paper, we introduce ControlVAE, a novel model-based framework for learning generative motion control policies based on variational autoencoders (VAE). Our framework can learn a rich and flexible latent representation of skills and a…

Mini-proteins and peptides manifest dynamic conformational fluctuation and involve mutual interconversion among metastable states. A robust mapping of the conformational landscape underlying mini-proteins and peptides often requires…

The long-time behavior of many complex molecular systems is often governed by slow relaxation dynamics that can be described by a few reaction coordinates referred to as collective variables (CVs). However, identifying CVs hidden in a…

Clustering high-dimensional data, such as images or biological measurements, is a long-standingproblem and has been studied extensively. Recently, Deep Clustering has gained popularity due toits flexibility in fitting the specific…

Inspired by the success of deep learning techniques in the physical and chemical sciences, we apply a modification of an autoencoder type deep neural network to the task of dimension reduction of molecular dynamics data. We can show that…

Recommending appropriate tags to items can facilitate content organization, retrieval, consumption and other applications, where hybrid tag recommender systems have been utilized to integrate collaborative information and content…

Due to the intractable partition function, training energy-based models (EBMs) by maximum likelihood requires Markov chain Monte Carlo (MCMC) sampling to approximate the gradient of the Kullback-Leibler divergence between data and model…

The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that…

Variational autoencoders (VAEs) have been used extensively to discover low-dimensional latent factors governing neural activity and animal behavior. However, without careful model selection, the uncovered latent factors may reflect noise in…

In recent years, deep generative models for graphs have been used to generate new molecules. These models have produced good results, leading to several proposals in the literature. However, these models may have troubles learning some of…

Variational autoencoders (VAEs) are a popular generative model used to approximate distributions. The encoder part of the VAE is used in amortized learning of latent variables, producing a latent representation for data samples. Recently,…

The cosmic microwave background power spectra are a primary window into the early universe. However, achieving interpretable, likelihood-compatible compression and fast inference under weak model assumptions remains challenging. We propose…

This paper presents an emotion-regularized conditional variational autoencoder (Emo-CVAE) model for generating emotional conversation responses. In conventional CVAE-based emotional response generation, emotion labels are simply used as…

Dynamic networks are a general language for describing time-evolving complex systems, and discrete time network models provide an emerging statistical technique for various applications. It is a fundamental research question to detect the…

One of the major shortcomings of variational autoencoders is the inability to produce generations from the individual modalities of data originating from mixture distributions. This is primarily due to the use of a simple isotropic Gaussian…

We introduce generative models for accelerating simulations of complex systems through learning and evolving their effective dynamics. In the proposed Generative Learning of Effective Dynamics (G-LED), instances of high dimensional data are…

The most widely used technology to identify the proteins present in a complex biological sample is tandem mass spectrometry, which quickly produces a large collection of spectra representative of the peptides (i.e., protein subsequences)…

The chemical space of drug-like molecules is vast, motivating the development of generative models that must learn broad chemical distributions, enable conditional generation by capturing structure-property representations, and provide fast…

We introduce a machine learning approach for extracting fine-grained representations of protein evolution from molecular dynamics datasets. Metastable switching linear dynamical systems extend standard switching models with a…