KLDM runs the diffusion process for crystal coordinates in Euclidean velocity space via left-trivialized kinetic Langevin dynamics on a torus, and reports competitive or state-of-the-art performance on CSP and DNG benchmarks.
Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
abstract
Structure-Based Drug Design (SBDD) is crucial for identifying bioactive molecules. Recent deep generative models are faced with challenges in geometric structure modeling. A major bottleneck lies in the twisted probability path of multi-modalities -- continuous 3D positions and discrete 2D topologies -- which jointly determine molecular geometries. By establishing the fact that noise schedules decide the Variational Lower Bound (VLB) for the twisted probability path, we propose VLB-Optimal Scheduling (VOS) strategy in this under-explored area, which optimizes VLB as a path integral for SBDD. Our model effectively enhances molecular geometries and interaction modeling, achieving state-of-the-art PoseBusters passing rate of 95.9% on CrossDock, more than 10% improvement upon strong baselines, while maintaining high affinities and robust intramolecular validity evaluated on held-out test set. Code is available at https://github.com/AlgoMole/MolCRAFT.
fields
cs.LG 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Kinetic Langevin Diffusion for Crystalline Materials Generation
KLDM runs the diffusion process for crystal coordinates in Euclidean velocity space via left-trivialized kinetic Langevin dynamics on a torus, and reports competitive or state-of-the-art performance on CSP and DNG benchmarks.