no code implementations • 16 Jul 2020 • Wenhao Gao, Sai Pooja Mahajan, Jeremias Sulam, Jeffrey J. Gray
Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and powerful computational resources, impacting many fields including protein structural modeling.
no code implementations • 22 Sep 2021 • Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
The structural design of functional molecules, also called molecular optimization, is an essential chemical science and engineering task with important applications, such as drug discovery.
no code implementations • ICLR 2022 • Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
The structural design of functional molecules, also called molecular optimization, is an essential chemical science and engineering task with important applications, such as drug discovery.
no code implementations • 11 Mar 2024 • Zhenbo Song, Wenhao Gao, Kaihao Zhang, Wenhan Luo, Zhaoxin Fan, Jianfeng Lu
Extensive experiments demonstrate the efficacy of the degradation objective on state-of-the-art face restoration models.
no code implementations • 2 Apr 2024 • Xinze Li, Penglei Wang, Tianfan Fu, Wenhao Gao, Chengtao Li, Leilei Shi, Junhong Liu
Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous approaches have achieved initial success.
1 code implementation • 19 Feb 2024 • Wenhao Gao, Priyanka Raghavan, Ron Shprints, Connor W. Coley
In this work, we introduce a novel pre-training strategy, substrate scope contrastive learning, which learns atomic representations tailored to chemical reactivity.
1 code implementation • 17 Feb 2020 • Wenhao Gao, Connor W. Coley
The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery.
1 code implementation • 28 Nov 2022 • Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
The neural models take the 3D structure of the targets and ligands as inputs and are pre-trained using native complex structures to utilize the knowledge of the shared binding physics from different targets and then fine-tuned during optimization.
1 code implementation • ICLR 2022 • Wenhao Gao, Rocío Mercado, Connor W. Coley
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation.
2 code implementations • 18 Feb 2021 • Kexin Huang, Tianfan Fu, Wenhao Gao, Yue Zhao, Yusuf Roohani, Jure Leskovec, Connor W. Coley, Cao Xiao, Jimeng Sun, Marinka Zitnik
Here, we introduce Therapeutics Data Commons (TDC), the first unifying platform to systematically access and evaluate machine learning across the entire range of therapeutics.