相关论文: Efficient Generation of Molecular Clusters with Du…

In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular…

Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…

Flow-matching models have recently emerged as a powerful framework for continuous generative modeling, including 3D point cloud synthesis. However, their deployment is limited by the need for multiple sequential sampling steps at inference…

Finding a suitable layout represents a crucial task for diverse applications in graphic design. Motivated by simpler and smoother sampling trajectories, we explore the use of Flow Matching as an alternative to current diffusion-based layout…

Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…

As Artificial Intelligence models, such as Large Video-Language models (VLMs), grow in size, their deployment in real-world applications becomes increasingly challenging due to hardware limitations and computational costs. To address this,…

Flow Matching (FM) is a simulation-free method for learning a continuous and invertible flow to interpolate between two distributions, and in particular to generate data from noise. Inspired by the variational nature of the diffusion…

Denoising Diffusion Probabilistic Models (DDPMs) have established a new state-of-the-art in generative image synthesis, yet their deployment is hindered by significant computational overhead during inference, often requiring up to 1,000…

Continent-scale datasets challenge hydrological algorithms for processing digital elevation models. Flow accumulation is an important input for many such algorithms; here, I parallelize its calculation. The new algorithm works on one or…

In this paper, we present Laplacian multiscale flow matching (LapFlow), a novel framework that enhances flow matching by leveraging multi-scale representations for image generative modeling. Our approach decomposes images into Laplacian…

Understanding galaxy morphology evolution across cosmic time requires models that can generate realistic galaxy populations conditioned on redshift. In this work, we study efficient redshift-conditioned generative modeling for astrophysical…

Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…

Equivariant diffusion models have achieved impressive performance in 3D molecule generation. These models incorporate Euclidean symmetries of 3D molecules by utilizing an SE(3)-equivariant denoising network. However, specialized equivariant…

The generation of equilibrium samples of molecular systems has been a long-standing problem in statistical physics. Boltzmann Generators are a generative machine learning method that addresses this issue by learning a transformation via a…

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normalizing flows with importance sampling to obtain uncorrelated…

Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…

Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…

We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular…

Bifurcation phenomena in nonlinear dynamical systems often lead to multiple coexisting stable solutions, particularly in the presence of symmetry breaking. Deterministic machine learning models are unable to capture this multiplicity,…

Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In…