日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications

机器学习时代的增强采样:算法与应用

Zhu, Kai; Trizio, Enrico; Zhang, Jintu; Hu, Renling; Jiang, Linlong; Hou, Tingjun; Bonati, Luigi

LamNet: an alchemical-path-aware graph neural network to accelerate binding free energy calculations for drug discovery and beyond

LamNet:一种炼金术路径感知的图神经网络,用于加速药物发现及其他领域的结合自由能计算。

Hu, Renling; Wu, Jialu; Su, Qun; Li, Shimeng; Li, Yang; Wang, Tianyue; Kang, Yu; Zhu, Tong; Hsieh, Chang-Yu; Hou, Tingjun

A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention

基于线性张量化四边形注意力机制的可扩展且量子精确的生物分子力场基础模型

Su, Qun; Zhu, Kai; Gou, Qiaolin; Zhang, Jintu; Hu, Renling; Li, Yurong; Wang, Yongze; Zhang, Hui; You, Ziyi; Jiang, Linlong; Kang, Yu; Wang, Jike; Hsieh, Chang-Yu; Hou, Tingjun

Macrocycle-DB: a comprehensive database for macrocycle-based drug discovery

Macrocycle-DB:一个用于大环化合物药物发现的综合数据库

Jiang, Minchuan; Liu, Tianyue; Hussain, Muzammal; Luo, Yixin; Zheng, Rui; Hou, Tingjun; Lu, Xiaoyun; Zhou, Yang

Unlocking the application potential of AlphaFold3-like approaches in virtual screening

释放 AlphaFold3 类方法在虚拟筛选中的应用潜力

Shen, Chao; Zhang, Xujun; Gu, Shukai; Zhang, Odin; Wang, Qinghan; Du, Gang; Zhao, Yihao; Jiang, Linlong; Pan, Peichen; Kang, Yu; Zhao, Qingwei; Hsieh, Chang-Yu; Hou, Tingjun

Committors without Descriptors

没有描述符的提交者

Kang, Peilin; Zhang, Jintu; Trizio, Enrico; Hou, TingJun; Parrinello, Michele

Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation

用于将结构层级整合到上下文相关的分子表征中的多通道学习

Wan, Yue; Wu, Jialu; Hou, Tingjun; Hsieh, Chang-Yu; Jia, Xiaowei

Token-Mol 1.0: tokenized drug design with large language models

Token-Mol 1.0:基于大型语言模型的标记化药物设计

Wang, Jike; Qin, Rui; Wang, Mingyang; Fang, Meijing; Zhang, Yangyang; Zhu, Yuchen; Su, Qun; Gou, Qiaolin; Shen, Chao; Zhang, Odin; Wu, Zhenxing; Jiang, Dejun; Zhang, Xujun; Zhao, Huifeng; Ge, Jingxuan; Wu, Zhourui; Kang, Yu; Hsieh, Chang-Yu; Hou, Tingjun

RSGPT: a generative transformer model for retrosynthesis planning pre-trained on ten billion datapoints

RSGPT:一种基于100亿个数据点预训练的逆综合规划生成式Transformer模型

Deng, Yafeng; Zhao, Xinda; Sun, Hanyu; Chen, Yu; Wang, Xiaorui; Xue, Xi; Li, Liangning; Song, Jianfei; Hsieh, Chang-Yu; Hou, Tingjun; Pan, Xiandao; Alomar, Taghrid Saad; Ji, Xiangyang; Wang, Xiaojian

mRNABERT: advancing mRNA sequence design with a universal language model and comprehensive dataset

mRNABERT:利用通用语言模型和综合数据集推进mRNA序列设计

Xiong, Ying; Wang, Aowen; Kang, Yu; Shen, Chao; Hsieh, Chang-Yu; Hou, Tingjun