相关论文: Understanding chemical reactions via variational a…

We present a novel learning framework that consistently embeds underlying physics while bypassing a significant drawback of most modern, data-driven coarse-grained approaches in the context of molecular dynamics (MD), i.e., the availability…

Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant…

A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…

Reaction rate equations are ordinary differential equations that are frequently used to describe deterministic chemical kinetics at the macroscopic scale. At the microscopic scale, the chemical kinetics is stochastic and can be captured by…

In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for studying rare events and exploring complex free energy…

Generative modeling of high-dimensional data is a key problem in machine learning. Successful approaches include latent variable models and autoregressive models. The complementary strengths of these approaches, to model global and local…

Integrating physics models within machine learning models holds considerable promise toward learning robust models with improved interpretability and abilities to extrapolate. In this work, we focus on the integration of incomplete physics…

Using variational autoencoders trained on known physics processes, we develop a one-sided threshold test to isolate previously unseen processes as outlier events. Since the autoencoder training does not depend on any specific new physics…

Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…

This work proposed kernel selection approaches for probabilistic classifiers based on features produced by the convolutional encoder of a variational autoencoder. Particularly, the developed methodologies allow the selection of the most…

In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…

We study the problem of self-supervised structured representation learning using autoencoders for downstream tasks such as generative modeling. Unlike most methods which rely on matching an arbitrary, relatively unstructured, prior…

We would like to learn a representation of the data which decomposes an observation into factors of variation which we can independently control. Specifically, we want to use minimal supervision to learn a latent representation that…

Machine learning techniques are powerful tools for construction of emulators for complex systems. We explore different machine learning methods and conceptual methodologies, ranging from functional approximations to dynamical…

Atomistic simulations are widely used to investigate reactive processes but are often limited by the rare event problem due to kinetic bottlenecks. We recently introduced an enhanced sampling approach based on the committor function,…

The periodic table is a fundamental representation of chemical elements that plays essential theoretical and practical roles. The research article discusses the experiences of unsupervised training of neural networks to represent elements…

We analyze the training of a two-layer autoencoder used to parameterize a flow-based generative model for sampling from a high-dimensional Gaussian mixture. Previous work shows that the phase where the relative probability between the modes…

Transformers generate valid and diverse chemical structures, but little is known about the mechanisms that enable these models to capture the rules of molecular representation. We present a mechanistic analysis of autoregressive…

Selection of appropriate collective variables for enhancing sampling of molecular simulations remains an unsolved problem in computational biophysics. In particular, picking initial collective variables (CVs) is particularly challenging in…

We develop a framework for incorporating structured graphical models in the \emph{encoders} of variational autoencoders (VAEs) that allows us to induce interpretable representations through approximate variational inference. This allows us…