相关论文: Generative Pseudo-Force Fields for Molecular Gener…

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent…

Graph generation is a fundamental task with broad applications, such as drug discovery. Recently, discrete flow matching-based graph generation, \aka, graph flow model (GFM), has emerged due to its superior performance and flexible…

This paper explores the challenges and benefits of a trainable destruction process in diffusion samplers -- diffusion-based generative models trained to sample an unnormalised density without access to data samples. Contrary to the majority…

The generative priors of pre-trained latent diffusion models (DMs) have demonstrated great potential to enhance the visual quality of image super-resolution (SR) results. However, the noise sampling process in DMs introduces randomness in…

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…

We propose Pullback Flow Matching (PFM), a novel framework for generative modeling on data manifolds. Unlike existing methods that assume or learn restrictive closed-form manifold mappings for training Riemannian Flow Matching (RFM) models,…

Machine-learned coarse-grained (MLCG) molecular dynamics is a promising option for modeling biomolecules. However, MLCG models currently require large amounts of data from reference atomistic molecular dynamics or substantial computation…

Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum molecular dynamics are too computationally demanding to treat…

Generative Flow Networks (GFNs) were initially introduced on directed acyclic graphs to sample from an unnormalized distribution density. Recent works have extended the theoretical framework for generative methods allowing more flexibility…

Generative models, including diffusion and flow-based models, often exhibit systematic biases that degrade sample quality, particularly in high-dimensional settings. We revisit refinement methods and show that effective bias correction can…

Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing CG force fields to match all-atom simulations has mainly…

Generative Adversarial Networks (GANs) have shown immense potential in fields such as text and image generation. Only very recently attempts to exploit GANs to statistical-mechanics models have been reported. Here we quantitatively test…

Recent studies suggest utilizing generative models instead of traditional auto-regressive algorithms for time series forecasting (TSF) tasks. These non-auto-regressive approaches involving different generative methods, including GAN,…

With the recent development of new geometric and angular-radial frameworks for multivariate extremes, reliably simulating from angular variables in moderate-to-high dimensions is of increasing importance. Empirical approaches have the…

We challenge the prevailing assumption that LLMs must rely fully on sub-word tokens for high-quality text generation. To this end, we propose the "Generative Pretrained Thoughtformer" (GPTHF), a hierarchical transformer language model…

Training deep neural networks remains computationally intensive due to the itera2 tive nature of gradient-based optimization. We propose Gradient Flow Matching (GFM), a continuous-time modeling framework that treats neural network training…

Semantic segmentation of microscopy images is a critical task for high-throughput materials characterisation, yet its automation is severely constrained by the prohibitive cost, subjectivity, and scarcity of expert-annotated data. While…

Generative Flow Networks (GFlowNets) are amortized samplers that learn stochastic policies to sequentially generate compositional objects from a given unnormalized reward distribution. They can generate diverse sets of high-reward objects,…

Imperfect labels are ubiquitous in real-world datasets and seriously harm the model performance. Several recent effective methods for handling noisy labels have two key steps: 1) dividing samples into cleanly labeled and wrongly labeled…

Subgrid parameterizations of mesoscale eddies continue to be in demand for climate simulations. These subgrid parameterizations can be powerfully designed using physics and/or data-driven methods, with uncertainty quantification. For…