相关论文: MD-GAN with multi-particle input: the machine lear…

Training Generative Adversarial Networks (GANs) remains a challenging problem. The discriminator trains the generator by learning the distribution of real/generated data. However, the distribution of generated data changes throughout the…

When recording the movement of individual animals, cells or molecules one will often observe changes in their diffusive behaviour at certain points in time along their trajectory. In order to capture the different diffusive modes assembled…

Over the past years, Generative Adversarial Networks (GANs) have shown a remarkable generation performance especially in image synthesis. Unfortunately, they are also known for having an unstable training process and might loose parts of…

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex molecular and biomolecular datasets due to the limited…

Due to the ease of training, ability to scale, and high sample quality, diffusion models (DMs) have become the preferred option for generative modeling, with numerous pre-trained models available for a wide variety of datasets. Containing…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

In this study, an efficient deep-learning model is developed to predict unavailable parameters, e.g., streamwise velocity, temperature, and pressure from available velocity components. This model, termed mapping generative adversarial…

We present that, instead of establishing the equations of motion, one can model-freely reveal the dynamical properties of a black-box system using a learning machine. Trained only by a segment of time series of a state variable recorded at…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Molecular dynamics (MD) simulation is a powerful tool for studying biomolecular structural changes, molecular recognition, transmembrane transport, and functional mechanisms. However, its practical bottleneck lies not only in software…

Phase segregation, the process by which the components of a binary mixture spontaneously separate, is a key process in the evolution and design of many chemical, mechanical, and biological systems. In this work, we present a data-driven…

This paper presents a novel deep learning based data-driven optimization method. A novel generative adversarial network (GAN) based data-driven distributionally robust chance constrained programming framework is proposed. GAN is applied to…

Physics-informed deep learning has been developed as a novel paradigm for learning physical dynamics recently. While general physics-informed deep learning methods have shown early promise in learning fluid dynamics, they are difficult to…

Diffusion distillation is a widely used technique to reduce the sampling cost of diffusion models, yet it often requires extensive training, and the student performance tends to be degraded. Recent studies show that incorporating a GAN…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…

We establish a time-stepping learning algorithm and apply it to predict the solution of the partial differential equation of motion in micromagnetism as a dynamical system depending on the external field as parameter. The data-driven…

Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…

An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials.…