Scalable High-Fidelity Macromolecular Docking for GPU-Accelerated Supercomputers
Flexible macromolecular docking offers high-fidelity predictions of biomolecular interactions, but remains prohibitively expensive at scale. Among existing approaches, LightDock leverages Glowworm Swarm Optimization (GSO) for accuracy, yet suffers from limited parallelism, irregular computation, and severe load imbalance, preventing efficient execution on GPU supercomputers. We present SparkleDock, a scalable GSO-based docking framework enabling near-real-time flexible docking. We redesign GSO to expose massive fine-grained parallelism at the glowworm-agent level, and restructure the dominant energy scoring computation into a Tensor Core-compatible formulation, enabling efficient executio...
| Authors | Xiangyu Meng, Peng Chen, Mingzhen Li et al. |
|---|---|
| Primary category | cs.DC |
| Published | 7 August 2026 |
| Last updated at source | 21 August 2026 |
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