1. Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets. Issue 4 (14th December 2020) Authors: Wu, Zhenxing; Zhu, Minfeng; Kang, Yu; Leung, Elaine Lai-Han; Lei, Tailong; Shen, Chao; Jiang, Dejun; Wang, Zhe; Cao, Dongsheng; Hou, Tingjun Journal: Briefings in bioinformatics Issue: Volume 22:Issue 4(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Featurization strategies for protein–ligand interactions and their applications in scoring function development. (3rd August 2021) Authors: Xiong, Guoli; Shen, Chao; Yang, Ziyi; Jiang, Dejun; Liu, Shao; Lu, Aiping; Chen, Xiang; Hou, Tingjun; Cao, Dongsheng Journal: Wiley interdisciplinary reviews Issue: Volume 12:Number 2(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method. Issue 5 (19th April 2021) Authors: Wu, Zhenxing; Jiang, Dejun; Hsieh, Chang-Yu; Chen, Guangyong; Liao, Ben; Cao, Dongsheng; Hou, Tingjun Journal: Briefings in bioinformatics Issue: Volume 22:Issue 5(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Identification of active molecules against Mycobacterium tuberculosis through machine learning. Issue 5 (5th April 2021) Authors: Ye, Qing; Chai, Xin; Jiang, Dejun; Yang, Liu; Shen, Chao; Zhang, Xujun; Li, Dan; Cao, Dongsheng; Hou, Tingjun Journal: Briefings in bioinformatics Issue: Volume 22:Issue 5(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Knowledge-based BERT: a method to extract molecular features like computational chemists. Issue 3 (18th April 2022) Authors: Wu, Zhenxing; Jiang, Dejun; Wang, Jike; Zhang, Xujun; Du, Hongyan; Pan, Lurong; Hsieh, Chang-Yu; Cao, Dongsheng; Hou, Tingjun Journal: Briefings in bioinformatics Issue: Volume 23:Issue 3(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. MetalProGNet: a structure-based deep graph model for metalloprotein–ligand interaction predictions. Issue 8 (30th January 2023) Authors: Jiang, Dejun; Ye, Zhaofeng; Hsieh, Chang-Yu; Yang, Ziyi; Zhang, Xujun; Kang, Yu; Du, Hongyan; Wu, Zhenxing; Wang, Jike; Zeng, Yundian; Zhang, Haotian; Wang, Xiaorui; Wang, Mingyang; Yao, Xiaojun; Zhang, Shengyu; Wu, Jian; Hou, Tingjun Journal: Chemical science Issue: Volume 14:Issue 8(2023) Page Start: 2054 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning. Issue 2 (22nd January 2022) Authors: Jiang, Dejun; Sun, Huiyong; Wang, Jike; Hsieh, Chang-Yu; Li, Yuquan; Wu, Zhenxing; Cao, Dongsheng; Wu, Jian; Hou, Tingjun Journal: Briefings in bioinformatics Issue: Volume 23:Issue 2(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Predictive modelling for contact angle of liquid metals and oxide ceramics by comparing Gaussian process regression with other machine learning methods. Issue 1 (1st January 2022) Authors: Jiang, Dewen; Wang, Zhenyang; Zhang, Jianliang; Jiang, Dejun; Liu, Fulong; Hao, Liangyuan Journal: Ceramics international Issue: Volume 48:Issue 1(2022) Page Start: 665 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation. Issue 6 (20th January 2023) Authors: Zhang, Haotian; Li, Shengming; Zhang, Jintu; Wang, Zhe; Wang, Jike; Jiang, Dejun; Bian, Zhiwen; Zhang, Yixue; Deng, Yafeng; Song, Jianfei; Kang, Yu; Hou, Tingjun Journal: Chemical science Issue: Volume 14:Issue 6(2023) Page Start: 1557 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗