相关论文: AdsorbFlow: energy-conditioned flow matching enabl…

The multi-step denoising process in diffusion and Flow Matching models causes major efficiency issues, which motivates research on few-step generation. We present Solution Flow Models (SoFlow), a framework for one-step generation from…

Elucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling and sequence-based architectures for…

Diffusion models have achieved significant progress in both image and video generation while still suffering from huge computation costs. As an effective solution, flow matching aims to reflow the diffusion process of diffusion models into…

Generative inverse design requires incorporating physical constraints to ensure that generated designs are both reliable and accurate. However, we observe that current state-of-the-art energy-based methods suffer from an asynchronous…

Conditional Flow Matching (CFM) models can generate high-quality samples from a non-informative prior, but they can be slow, often needing hundreds of network evaluations (NFE). To address this, we propose Implicit Dynamical Flow Fusion…

Deep generative models and neural operators have demonstrated significant potential for 3D aerodynamic inference. However, they often face inherent challenges in maintaining physical consistency and preserving high-frequency features,…

Denoising generative models have recently become the dominant paradigm for dexterous grasp generation, owing to their ability to model complex grasp distributions from large-scale data. However, existing diffusion-based methods typically…

Generating high-dimensional visual modalities is a computationally intensive task. A common solution is progressive generation, where the outputs are synthesized in a coarse-to-fine spectral autoregressive manner. While diffusion models…

A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing…

Generating large-scale, physically consistent AC Optimal Power Flow (ACOPF) datasets is essential for modern data-driven power system applications. The central challenge lies in balancing solution accuracy with computational efficiency.…

Diffusion models, as a type of generative model, have achieved impressive results in generating images and videos conditioned on textual conditions. However, the generation process of diffusion models involves denoising dozens of steps to…

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more…

Denoising generative models, such as diffusion and flow-based models, produce high-quality samples but require many denoising steps due to discretization error. Flow maps, which estimate the average velocity between timesteps, mitigate this…

Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…

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)…

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…

We present a generative modeling framework for synthesizing physically feasible two-dimensional incompressible flows under arbitrary obstacle geometries and boundary conditions. Whereas existing diffusion-based flow generators either ignore…

We present FlowDet, the first formulation of object detection using modern Conditional Flow Matching techniques. This work follows from DiffusionDet, which originally framed detection as a generative denoising problem in the bounding box…

Diffusion models deliver state-of-the-art generative performance across diverse modalities but remain computationally expensive due to their inherently iterative sampling process. Existing training-free acceleration methods typically…

Signed Distance Fields (SDFs) are a fundamental representation in robot motion planning. Their configuration-space counterpart, the Configuration Space Distance Field (CDF), directly encodes distances in joint space, offering a unified…