TwoFold

International Journal of High Performance Computing Applications(2023)

引用 0|浏览4
暂无评分
摘要
We describe our development of ab initio protein-ligand binding pose prediction models based on transformers and binding affinity prediction models based on the neural tangent kernel (NTK). Folding both protein and ligand, the TwoFold models achieve efficient and quality predictions matching state-of-the-art implementations while additionally reconstructing protein structures. Solving NTK models points to a new use case for highly optimized linear solver benchmarking codes on HPC.
更多
查看译文
关键词
COVID-19,drug design,machine learning,transformer,neural tangent kernel
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要