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Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

Kyle Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

Version 3 posted 18 March 2019

2,955

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Life Sciences

Working Paper

The Potential Role of AI in Addressing Challenges in the Clinical Management of Hansen's Disease

Patrícia Deps, Sergio Lima, Rafael Loureiro

Version 1 posted 25 September 2023

127

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Chemistry

Working Paper

High-Throughput Reactivity Exploration for Extended Databases of Transition Metal Catalysts

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko

Version 2 posted 01 September 2023

412

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Chemistry

Working Paper

Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents

Hyuntae Lim, Younjoon Jung

Version 2 posted 20 May 2019

1,061

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Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

525

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Chemistry

Review

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Daniel Probst

Version 1 posted 23 November 2022

417

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2

Citations

Chemistry

Working Paper

Distributed Representation of Chemical Fragments

Suman Chakravarti

Version 1 posted 20 October 2017

881

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Chemistry

Working Paper

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence

Daniela Blanco, Bryan Lee, Miguel Modestino

Version 1 posted 08 May 2019

513

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Chemistry

Working Paper

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

Leroy Cronin, Vasilios Duros, Jonathan Grizou, Abhishek Sharma, Hessam Mehr, Andrius Bubliauskas, Przemysław Frei, Haralampos N. Miras

Version 1 posted 13 February 2019

1,061

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Chemistry

Working Paper

The Matter Simulation (R)evolution

Alan Aspuru-Guzik, Roland Lindh, Markus Reiher

Version 1 posted 21 November 2017

1,632

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133 results in Artificial Intelligence in Keywords: Artificial Intelligence

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

The Potential Role of AI in Addressing Challenges in the Clinical Management of Hansen's Disease

High-Throughput Reactivity Exploration for Extended Databases of Transition Metal Catalysts

Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Distributed Representation of Chemical Fragments

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

The Matter Simulation (R)evolution

133 results in Keywords: Artificial Intelligence