Jon Paul Janet

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 27

Top Venues

Nature communications

Journal of chemical information and modeling

Communications chemistry

Chemical science

University of the Witwatersrand

Technische Universität Berlin (MSC)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of the Witwatersrand

South Africa

RA/TA :: Chemical Engineering

Education History

Technische Universität Berlin

Germany

MSC :: Mathematics

KTH Skolan för teknikvetenskap

Sweden

MSC :: Mathematics

University of Cape Town

South Africa

BSC :: Chemical Engineering

Publications

Martin Priessner, Richard J Lewis, Magnus J Johansson, Jonathan M Goodman, Jon Paul Janet, Anna Tomberg
HSQC Spectra Simulation and Matching for Molecular Identification. Journal of chemical information and modeling (2024)
Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet
Sample efficient reinforcement learning with active learning for molecular design. Chemical science 15 (11) (2024)
David Buterez, Jon Paul Janet, Steven J Kiddle, Dino Oglic, Pietro Lió
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting. Nature communications 15 (1) (2024)
Martin Priessner, Richard J Lewis, Magnus J Johansson, Jonathan M Goodman, Jon Paul Janet, Anna Tomberg
HSQC Spectra Simulation and Matching for Molecular Identification. Journal of chemical information and modeling 64 (8) (2024)
David Buterez, Jon Paul Janet, Steven J Kiddle, Dino Oglic, Pietro Lió
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting. Nature communications 15 (1) (2024)
David Buterez, Jon Paul Janet, Steven J Kiddle, Dino Oglic, Pietro Lió
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting. Nature communications 15 (1) (2024)
Martin Priessner, Richard J Lewis, Magnus J Johansson, Jonathan M Goodman, Jon Paul Janet, Anna Tomberg
HSQC Spectra Simulation and Matching for Molecular Identification. Journal of chemical information and modeling 64 (8) (2024)
David Buterez, Jon Paul Janet, Steven J Kiddle, Dino Oglic, Pietro Lió
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting. Nature communications 15 (1) (2024)
Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet
Sample efficient reinforcement learning with active learning for molecular design. Chemical science 15 (11) (2024)
David Buterez, Jon Paul Janet, Steven J Kiddle, Dino Oglic, Pietro Lió
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting. Nature communications 15 (1) (2024)
Martin Priessner, Richard J Lewis, Magnus J Johansson, Jonathan M Goodman, Jon Paul Janet, Anna Tomberg
HSQC Spectra Simulation and Matching for Molecular Identification. Journal of chemical information and modeling 64 (8) (2024)
Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist
Exhaustive local chemical space exploration using a transformer model. Nature communications 15 (1) (2024)
Martin Priessner, Richard J Lewis, Magnus J Johansson, Jonathan M Goodman, Jon Paul Janet, Anna Tomberg
HSQC Spectra Simulation and Matching for Molecular Identification. Journal of chemical information and modeling 64 (8) (2024)
Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist
Exhaustive local chemical space exploration using a transformer model. Nature communications 15 (1) (2024)
David Buterez, Jon Paul Janet, Steven J Kiddle, Dino Oglic, Pietro Liò
Modelling local and general quantum mechanical properties with attention-based pooling. Communications chemistry 6 (1) (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
David Buterez, Jon Paul Janet, Steven J Kiddle, Pietro Liò
MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning. Journal of chemical information and modeling (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
Michael G Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather J Kulik
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions. The journal of physical chemistry. A 124 (16) (2020)
Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather J Kulik
A quantitative uncertainty metric controls error in neural network-driven chemical discovery. Chemical science 10 (34) (2019)
Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather J Kulik
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. Journal of chemical theory and computation 15 (4) (2019)
Jon Paul Janet, Fang Liu, Aditya Nandy, Chenru Duan, Tzuhsiung Yang, Sean Lin, Heather J Kulik
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry. Inorganic chemistry 58 (16) (2019)
Jon Paul Janet, Lydia Chan, Heather J Kulik
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network. The journal of physical chemistry letters 9 (5) (2018)
Jon Paul Janet, Heather J Kulik
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships. The journal of physical chemistry. A 121 (46) (2017)
Jon Paul Janet, Heather J Kulik
Predicting electronic structure properties of transition metal complexes with neural networks. Chemical science 8 (7) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Jon Paul Janet