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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

Version 1 posted 28 May 2019

800

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1

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Theoretical and Computational Chemistry

Working Paper

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 23 January 2019

1,284

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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

Version 2 posted 15 May 2019

1,744

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1

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Biological and Medicinal Chemistry

Working Paper

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist

Version 1 posted 12 May 2021

677

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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

Version 1 posted 17 June 2019

705

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Inorganic Chemistry

Working Paper

Understanding the Diversity of the Metal-Organic Framework Ecosystem

Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather Kulik

Version 1 posted 07 May 2020

971

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1

Citations

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

Version 1 posted 21 February 2020

743

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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

Version 1 posted 08 June 2023

229

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Theoretical and Computational Chemistry

Working Paper

HSQC Spectra Simulation and Matching for Molecular Identification

Martin Priessner, Anna Tomberg, Jon Paul Janet, Richard J. Lewis, Jonathan M. Goodman, Magnus J. Jonahnsson

Version 1 posted 11 October 2023

151

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

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

Version 3 posted 19 January 2024

1,622

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Refine Search

21 results in Jon Paul Janet in Authors: Jon Paul Janet

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

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

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

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

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

Understanding the Diversity of the Metal-Organic Framework Ecosystem

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

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

HSQC Spectra Simulation and Matching for Molecular Identification

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

21 results in Authors: Jon Paul Janet