Related papers: FlowMS: Flow Matching for De Novo Structure Elucid…

Flow Matching (FM) models achieve remarkable results in generative tasks. Building upon diffusion models, FM's simulation-free training paradigm enables simplicity and efficiency but introduces a train-inference gap: model outputs cannot be…

Generative models have achieved remarkable progress with the emergence of flow matching (FM). It has demonstrated strong generative capabilities and attracted significant attention as a simulation-free flow-based framework capable of…

Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the discrete nature of 2D molecular graphs,…

The annotation (assigning structural chemical identities) of MS/MS spectra remains a significant challenge due to the enormous molecular diversity in biological samples and the limited scope of reference databases. Currently, the vast…

Tandem mass spectra capture fragmentation patterns that provide key structural information about a molecule. Although mass spectrometry is applied in many areas, the vast majority of small molecules lack experimental reference spectra. For…

We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…

Chemical formula annotation for tandem mass spectrometry (MS/MS) data is the first step toward structurally elucidating unknown metabolites. While great strides have been made toward solving this problem, the current state-of-the-art method…

Flow Matching (FM) is a recent framework for generative modeling that has achieved state-of-the-art performance across various domains, including image, video, audio, speech, and biological structures. This guide offers a comprehensive and…

We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…

Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic…

The design of materials with tailored properties is crucial for technological progress. However, most deep generative models focus exclusively on perfectly ordered crystals, neglecting the important class of disordered materials. To address…

Diffusion-based image super-resolution (SR) has recently attracted significant attention by leveraging the expressive power of large pre-trained text-to-image diffusion models (DMs). A central practical challenge is resolving the trade-off…

Flow Matching (FM) is a recent generative modelling technique: we aim to learn how to sample from distribution $\mathfrak{X}_1$ by flowing samples from some distribution $\mathfrak{X}_0$ that is easy to sample from. The key trick is that…

Flow map learning (FML), in conjunction with deep neural networks (DNNs), has shown promises for data driven modeling of unknown dynamical systems. A remarkable feature of FML is that it is capable of producing accurate predictive models…

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…

Graph generation has emerged as a critical task in fields ranging from drug discovery to circuit design. Contemporary approaches, notably diffusion and flow-based models, have achieved solid graph generative performance through constructing…

Magnetic Resonance Spectroscopic Imaging (MRSI) is a non-invasive imaging technique for studying metabolism and has become a crucial tool for understanding neurological diseases, cancers and diabetes. High spatial resolution MRSI is needed…

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for…

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…

This paper proposes a novel method, Explicit Flow Matching (ExFM), for training and analyzing flow-based generative models. ExFM leverages a theoretically grounded loss function, ExFM loss (a tractable form of Flow Matching (FM) loss), to…