Search Results for author: Wenhao Gao

Found 5 papers, 3 papers with code

Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design

1 code implementation12 Oct 2021 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.

Drug Discovery

Differentiable Scaffolding Tree for Molecular Optimization

no code implementations22 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.

Combinatorial Optimization Drug Discovery

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development

2 code implementations18 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.

Drug Discovery

Deep Learning in Protein Structural Modeling and Design

no code implementations16 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.

The Synthesizability of Molecules Proposed by Generative Models

1 code implementation17 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.

Drug Discovery

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