相关论文: Generating Physically Consistent Molecules with En…

Protein dynamics play a crucial role in protein biological functions and properties, and their traditional study typically relies on time-consuming molecular dynamics (MD) simulations conducted in silico. Recent advances in generative…

Energy-based models (EBMs) exhibit a variety of desirable properties in predictive tasks, such as generality, simplicity and compositionality. However, training EBMs on high-dimensional datasets remains unstable and expensive. In this…

Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to…

Efficient sampling from the Boltzmann distribution given its energy function is a key challenge for modeling complex physical systems such as molecules. Boltzmann Generators address this problem by leveraging continuous normalizing flows to…

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and…

Deep learning-based surface electromyography (sEMG) gesture recognition is frequently bottlenecked by data scarcity and limited subject diversity. While synthetic data generation via Generative Adversarial Networks (GANs) and diffusion…

Consider learning a policy purely on the basis of demonstrated behavior -- that is, with no access to reinforcement signals, no knowledge of transition dynamics, and no further interaction with the environment. This *strictly batch…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Continual learning has become essential in many practical applications such as online news summaries and product classification. The primary challenge is known as catastrophic forgetting, a phenomenon where a model inadvertently discards…

Boltzmann machines (BMs) are powerful energy-based generative models, but their heavy training cost has largely confined practical use to Restricted BMs (RBMs) trained with an efficient learning method called contrastive divergence. More…

Despite the remarkable performance of text-to-image diffusion models in image generation tasks, recent studies have raised the issue that generated images sometimes cannot capture the intended semantic contents of the text prompts, which…

In many statistical learning problems, the target functions to be optimized are highly non-convex in various model spaces and thus are difficult to analyze. In this paper, we compute \emph{Energy Landscape Maps} (ELMs) which characterize…

n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…

Energy-Based Models (EBMs), also known as non-normalized probabilistic models, specify probability density or mass functions up to an unknown normalizing constant. Unlike most other probabilistic models, EBMs do not place a restriction on…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Multi-modal behavior cloning faces significant challenges due to mode averaging and mode collapse, where traditional models fail to capture diverse input-output mappings. This problem is critical in applications like robotics, where…

Molecular conformation generation plays key roles in computational drug design. Recently developed deep learning methods, particularly diffusion models have reached competitive performance over traditional cheminformatical approaches.…

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…

In this chapter we provide a thorough overview of the use of energy-based models (EBMs) in the context of inverse imaging problems. EBMs are probability distributions modeled via Gibbs densities $p(x) \propto \exp{-E(x)}$ with an…

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…