3 papers
cs.LG2026
Geometric Flow Matching for Molecular Conformation Generation via Manifold Decomposition
Yunqing Liu, Yi Zhou, Wenqi Fan
The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achiev…
cs.CV2026
MARVEL: Universal Murray's Law-informed Vessel Tree Segmentation and Topology Estimation
Yi Zhou, Thiara Sana Ahmed, Jacqueline Chua +7
Vascular circulation follows fundamental biophysical principles that optimize mass transport and metabolic energy expenditure, which can be effectively modeled by Murray's law. How…
cs.LG2024
End-to-End Mesh Optimization of a Hybrid Deep Learning Black-Box PDE Solver
Shaocong Ma, James Diffenderfer, Bhavya Kailkhura +1
Deep learning has been widely applied to solve partial differential equations (PDEs) in computational fluid dynamics. Recent research proposed a PDE correction framework that lever…