AceFF:一种面向小分子的先进机器学习势能模型 / AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
1️⃣ 一句话总结
这篇论文介绍了一个名为AceFF的预训练机器学习势能模型,它专门为小分子药物发现设计,在保持接近量子力学计算精度的同时,实现了高速计算,为有机分子模拟设立了新的性能标杆。
We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional Theory (DFT), generalizability across diverse chemical spaces remains difficult. AceFF addresses this via a refined TensorNet2 architecture trained on a comprehensive dataset of drug-like compounds. This approach yields a force field that balances high-throughput inference speed with DFT-level accuracy. AceFF fully supports the essential medicinal chemistry elements (H, B, C, N, O, F, Si, P, S, Cl, Br, I) and is explicitly trained to handle charged states. Validation against rigorous benchmarks, including complex torsional energy scans, molecular dynamics trajectories, batched minimizations, and forces and anergy accuracy demonstrates that AceFF establishes a new state-of-the-art for organic molecules. The AceFF-2 model weights and inference code are available at this https URL.
AceFF:一种面向小分子的先进机器学习势能模型 / AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
这篇论文介绍了一个名为AceFF的预训练机器学习势能模型,它专门为小分子药物发现设计,在保持接近量子力学计算精度的同时,实现了高速计算,为有机分子模拟设立了新的性能标杆。
源自 arXiv: 2601.00581