相关论文: Compositional Flows for 3D Molecule and Synthesis …

Reconstructing near-wall turbulence from wall-based measurements is a critical yet inherently ill-posed problem in wall-bounded flows, where limited sensing and spatially heterogeneous flow-wall coupling challenge deterministic estimation…

Data heterogeneity hinders clinical deployment of medical image analysis models, and generative data augmentation helps mitigate this issue. However, recent diffusion-based methods that synthesize image-mask pairs often ignore distribution…

Virtual instrument generation requires maintaining consistent timbre across different pitches and velocities, a challenge that existing note-level models struggle to address. We present FlowSynth, which combines distributional flow matching…

Generative models have gained popularity for their potential applications in imaging science, such as image reconstruction, posterior sampling and data sharing. Flow-based generative models are particularly attractive due to their ability…

Graph generative models are essential across diverse scientific domains by capturing complex distributions over relational data. Among them, graph diffusion models achieve superior performance but face inefficient sampling and limited…

Standard flow matching scales well but typically relies on an unstructured source distribution, limiting its ability to learn interpretable latent structure. Latent-variable models, by contrast, capture structure but often sacrifice…

We introduce Categorical Flow Maps, a flow-matching method for accelerated few-step generation of categorical data via self-distillation. Building on recent variational formulations of flow matching and the broader trend towards accelerated…

Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation is combinatorial and stability is only…

Given datasets from multiple domains, a key challenge is to efficiently exploit these data sources for modeling a target domain. Variants of this problem have been studied in many contexts, such as cross-domain translation and domain…

Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework…

Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule…

Classifier-free guidance (CFG) is a widely used technique for controllable generation in diffusion and flow-based models. Despite its empirical success, CFG relies on a heuristic linear extrapolation that is often sensitive to the guidance…

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…

Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…

Generative Flow Networks (GFlowNets) learn to sample diverse candidates in proportion to a reward function, making them well-suited for scientific discovery, where exploring multiple promising solutions is crucial. Further extending…

Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSMol to facilitate drug development. DiffSmol generates 3D…

Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…

New technologies such as Rectified Flow and Flow Matching have significantly improved the performance of generative models in the past two years, especially in terms of control accuracy, generation quality, and generation efficiency.…

We present ChannelFlow-Tools, a configuration-driven framework that standardizes the end-to-end path from programmatic CAD solid generation to ML-ready inputs and targets for 3D obstructed channel flows. The toolchain integrates geometry…