Search Results for author: Connor Coley

Found 5 papers, 2 papers with code

Learning to Navigate in Synthetically Accessible Chemical Space Using Reinforcement Learning

1 code implementation ICML 2020 Sai Krishna Gottipati, Boris Sattarov, Sufeng. Niu, Hao-Ran Wei, Yashaswi Pathak, Shengchao Liu, Simon Blackburn, Karam Thomas, Connor Coley, Jian Tang, Sarath Chandar, Yoshua Bengio

In this work, we propose a novel reinforcement learning (RL) setup for drug discovery that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo compound design system.

Drug Discovery Navigate +3

Effective Protein-Protein Interaction Exploration with PPIretrieval

no code implementations6 Feb 2024 Chenqing Hua, Connor Coley, Guy Wolf, Doina Precup, Shuangjia Zheng

Protein-protein interactions (PPIs) are crucial in regulating numerous cellular functions, including signal transduction, transportation, and immune defense.

Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction

no code implementations8 Jun 2021 Hangrui Bi, Hengyi Wang, Chence Shi, Connor Coley, Jian Tang, Hongyu Guo

Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry.

Analyzing Learned Molecular Representations for Property Prediction

4 code implementations2 Apr 2019 Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi Jaakkola, Klavs Jensen, Regina Barzilay

In addition, we introduce a graph convolutional model that consistently matches or outperforms models using fixed molecular descriptors as well as previous graph neural architectures on both public and proprietary datasets.

Molecular Property Prediction molecular representation +1

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