相关论文: FlowMS: Flow Matching for De Novo Structure Elucid…

Distributed inference serves as a promising approach to enabling the inference of large language models (LLMs) at the network edge. It distributes the inference process to multiple devices to ensure that the LLMs can fit into the device…

Identifying molecules from mass spectrometry (MS) data remains a fundamental challenge due to the semantic gap between physical spectral peaks and underlying chemical structures. Existing deep learning approaches often treat spectral…

To reconstruct the 3D geometry from calibrated images, learning-based multi-view stereo (MVS) methods typically perform multi-view depth estimation and then fuse depth maps into a mesh or point cloud. To improve the computational…

The advent of deep learning has introduced efficient approaches for de novo protein sequence design, significantly improving success rates and reducing development costs compared to computational or experimental methods. However, existing…

Triply Periodic Minimal Surface (TPMS) structures have emerged as a new class of porous materials with variable geometries and favourable transport properties, making them promising for reactor internals in chemical engineering. However,…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Flow matching has recently emerged as a promising alternative to diffusion-based generative models, offering faster sampling and simpler training by learning continuous flows governed by ordinary differential equations. Despite growing…

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in…

Flow-matching generative models are increasingly used to simulate cell responses to biological perturbations. However, the design space for building such models is large and underexplored. We systematically analyse the design space of flow…

Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However,…

Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce…

We introduce a novel matching algorithm, called DeepMatching, to compute dense correspondences between images. DeepMatching relies on a hierarchical, multi-layer, correlational architecture designed for matching images and was inspired by…

Flow matching has recently emerged as a promising alternative to diffusion-based generative models, particularly for text-to-image generation. Despite its flexibility in allowing arbitrary source distributions, most existing approaches rely…

Transition states (TSs) are crucial for understanding reaction mechanisms, yet their exploration is limited by the complexity of experimental and computational approaches. Here we propose TS-DFM, a flow matching framework that predicts TSs…

Gravitational lensing is one of the most powerful probes of dark matter, yet creating high-fidelity lensed images at scale remains a bottleneck. Existing tools rely on ray-tracing or forward-modeling pipelines that, while precise, are…

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…

Simulating trajectories of dynamical systems is a fundamental problem in a wide range of fields such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning has become an invaluable tool for scaling physics-based…