相关论文: CatFlow: Co-generation of Slab-Adsorbate Systems v…

Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of density functional theory (DFT) but in proposing initial…

Planning is a critical component of end-to-end autonomous driving. However, prevailing imitation learning methods often suffer from mode collapse, failing to produce diverse trajectory hypotheses. Meanwhile, existing generative approaches…

Structure-based drug design (SBDD), aiming to generate 3D molecules with high binding affinity toward target proteins, is a vital approach in novel drug discovery. Although recent generative models have shown great potential, they suffer…

We present a formulation of flow matching as variational inference, which we refer to as variational flow matching (VFM). Based on this formulation we develop CatFlow, a flow matching method for categorical data. CatFlow is easy to…

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…

Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing state-of-the-art approaches either resort to large scale transformer-based models that…

Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of…

Flow matching has emerged as a powerful generative framework, with recent few-step methods achieving remarkable inference acceleration. However, we identify a critical yet overlooked limitation: these models suffer from severe diversity…

Transformers are central to advances in artificial intelligence (AI), excelling in fields ranging from computer vision to natural language processing. Despite their success, their large parameter count and computational demands challenge…

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…

Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the…

Flow-matching models deliver state-of-the-art fidelity in image and video generation, but the inherent sequential denoising process renders them slower. Existing acceleration methods like distillation, trajectory truncation, and consistency…

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…

Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…

Strong semantic representations improve the convergence and generation quality of diffusion and flow models. Existing approaches largely rely on external models, which require separate training, operate on misaligned objectives, and exhibit…

Existing imitation learning methods enable robots to interact autonomously with the physical environment. However, contact-rich manipulation tasks remain a significant challenge due to complex contact dynamics that demand high-precision…

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an…

Deep generative models provide state-of-the-art performance across a wide array of applications, with recent studies showing increasing applicability for science and engineering. Despite a growing corpus of literature focused on the…

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…

Generative machine learning has emerged as a powerful tool for design representation and exploration. However, its application is often constrained by the need for large datasets of existing designs and the lack of interpretability about…