A focus on simulation and machine learning as complementary tools for chemical space navigation

por Aldeghi, Matteo, Coley, Connor W.
Publicado 2022

A graph representation of molecular ensembles for polymer property prediction

por Aldeghi, Matteo, Coley, Connor W.
Publicado 2022

Computer-aided multi-objective optimization in small molecule discovery

por Fromer, Jenna C., Coley, Connor W.
Publicado 2023

Autonomous platforms for data-driven organic synthesis

por Gao, Wenhao, Raghavan, Priyanka, Coley, Connor W.
Publicado 2022

Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

por Tu, Zhengkai, Stuyver, Thijs, Coley, Connor W.
Publicado 2022

Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions

por Stuyver, Thijs, Jorner, Kjell, Coley, Connor W.
Publicado 2023

Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data

por Mercado, Rocío, Kearnes, Steven M., Coley, Connor W.
Publicado 2023

Improving the performance of models for one-step retrosynthesis through re-ranking

por Lin, Min Htoo, Tu, Zhengkai, Coley, Connor W.
Publicado 2022

Learning Retrosynthetic Planning through Simulated Experience

por Schreck, John S., Coley, Connor W., Bishop, Kyle J. M.
Publicado 2019

Accelerating high-throughput virtual screening through molecular pool-based active learning

por Graff, David E., Shakhnovich, Eugene I., Coley, Connor W.
Publicado 2021

Machine learning modeling of family wide enzyme-substrate specificity screens

por Goldman, Samuel, Das, Ria, Yang, Kevin K., Coley, Connor W.
Publicado 2022

Merging enzymatic and synthetic chemistry with computational synthesis planning

por Levin, Itai, Liu, Mengjie, Voigt, Christopher A., Coley, Connor W.
Publicado 2022

Computer-Assisted Retrosynthesis Based on Molecular Similarity

por Coley, Connor W., Rogers, Luke, Green, William H., Jensen, Klavs F.
Publicado 2017

Prediction of Organic Reaction Outcomes Using Machine Learning

por Coley, Connor W., Barzilay, Regina, Jaakkola, Tommi S., Green, William H., Jensen, Klavs F.
Publicado 2017

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

por Heid, Esther, Goldman, Samuel, Sankaranarayanan, Karthik, Coley, Connor W., Flamm, Christoph, Green, William H.
Publicado 2021

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery

por Soleimany, Ava P., Amini, Alexander, Goldman, Samuel, Rus, Daniela, Bhatia, Sangeeta N., Coley, Connor W.
Publicado 2021

Similarity based enzymatic retrosynthesis

por Sankaranarayanan, Karthik, Heid, Esther, Coley, Connor W., Verma, Deeptak, Green, William H., Jensen, Klavs F.
Publicado 2022

Deep learning driven biosynthetic pathways navigation for natural products with BioNavi-NP

por Zheng, Shuangjia, Zeng, Tao, Li, Chengtao, Chen, Binghong, Coley, Connor W., Yang, Yuedong, Wu, Ruibo
Publicado 2022

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

por Gao, Hanyu, Struble, Thomas J., Coley, Connor W., Wang, Yuran, Green, William H., Jensen, Klavs F.
Publicado 2018

Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning

por Wang, Xiaoxue, Qian, Yujie, Gao, Hanyu, Coley, Connor W., Mo, Yiming, Barzilay, Regina, Jensen, Klavs F.
Publicado 2020