相关论文: Semi-Equivariant Continuous Normalizing Flows for …

Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states. The standard approach to the sampling of such rare events is to generate an ensemble of…

To design a drug given a biological molecule by using deep learning methods, there are many successful models published recently. People commonly used generative models to design new molecules given certain protein. LiGAN was regarded as…

Learning representations that capture the underlying data generating process is a key problem for data efficient and robust use of neural networks. One key property for robustness which the learned representation should capture and which…

Many successful deep learning architectures are equivariant to certain transformations in order to conserve parameters and improve generalization: most famously, convolution layers are equivariant to shifts of the input. This approach only…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

Learning generative models for graph-structured data is challenging because graphs are discrete, combinatorial, and the underlying data distribution is invariant to the ordering of nodes. However, most of the existing generative models for…

We present a probabilistic, data-driven surrogate model for predicting the radiative properties of nanoparticle embedded scattering media. The model uses conditional normalizing flows, which learn the conditional distribution of optical…

Scalable Bayesian sampling is playing an important role in modern machine learning, especially in the fast-developed unsupervised-(deep)-learning models. While tremendous progresses have been achieved via scalable Bayesian sampling such as…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-of-the-art equivariant diffusion models, the key innovation…

We introduce TzK (pronounced "task"), a conditional probability flow-based model that exploits attributes (e.g., style, class membership, or other side information) in order to learn tight conditional prior around manifolds of the target…

We develop a learning-based algorithm for the distributed formation control of networked multi-agent systems governed by unknown, nonlinear dynamics. Most existing algorithms either assume certain parametric forms for the unknown dynamic…

This paper studies the problem of learning causal structures from observational data. We reformulate the Structural Equation Model (SEM) with additive noises in a form parameterized by binary graph adjacency matrix and show that, if the…

To perform recognition, molecules must locate and specifically bind their targets within a noisy biochemical environment with many look-alikes. Molecular recognition processes, especially the induced-fit mechanism, are known to involve…

Generative adversarial networks (GANs) have been remarkably successful in learning complex high dimensional real word distributions and generating realistic samples. However, they provide limited control over the generation process.…

We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be…

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…

Recent advancement in generative models have demonstrated remarkable performance across various data modalities. Beyond their typical use in data synthesis, these models play a crucial role in distribution matching tasks such as latent…

Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art diffusion or flow-based models for conformer generation…

We view molecular optimization as a graph-to-graph translation problem. The goal is to learn to map from one molecular graph to another with better properties based on an available corpus of paired molecules. Since molecules can be…