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Theoretical and Computational Chemistry

Working Paper

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather Kulik

1,722

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1

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Theoretical and Computational Chemistry

Working Paper

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Stefan Gugler, Jon Paul Janet, Heather Kulik

685

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Theoretical and Computational Chemistry

Working Paper

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather Kulik

818

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Theoretical and Computational Chemistry

Working Paper

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Michael Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather Kulik

728

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Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

1,047

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1

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Theoretical and Computational 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

436

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Theoretical and Computational Chemistry

Working Paper

Modelling local and general quantum mechanical properties with attention-based pooling

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

150

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Biological and Medicinal Chemistry

Working Paper

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

1,212

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Theoretical and Computational Chemistry

Working Paper

Link-INVENT: Generative Linker Design with Reinforcement Learning

Jeff Guo, Franziska Knuth, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

3,394

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel Getman, Heather Kulik

790

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1

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17 results in Jon Paul Janet in Authors: Jon Paul Janet

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

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

Modelling local and general quantum mechanical properties with attention-based pooling

Automated relative binding free energy calculations: from SMILES to ΔΔG

Link-INVENT: Generative Linker Design with Reinforcement Learning

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

17 results in Authors: Jon Paul Janet