Jon Paul Janet - researchr alias

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Viewing Publication 1 - 11 from 11

2024

Evaluation of reinforcement learning in transformer-based molecular designJiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist. jcheminf, 16(1):95, December 2024. [doi]

Reinvent 4: Modern AI-driven generative molecule designHannes H. Loeffler, Jiazhen He, Alessandro Tibo, Jon Paul Janet, Alexey Voronov, Lewis H. Mervin, Ola Engkvist. jcheminf, 16(1), December 2024. [doi]

Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug DiscoveryYasmine Nahal, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski. icann 2025: 58-70 [doi]

Human-in-the-loop active learning for goal-oriented molecule generationYasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski. jcheminf, 16(1):138, December 2024. [doi]

HSQC Spectra Simulation and Matching for Molecular IdentificationMartin Priessner, Richard J. Lewis, Magnus J. Johansson, Jonathan M. Goodman, Jon Paul Janet, Anna Tomberg. jcisd, 64(8):3180-3191, 2024. [doi]

2023

MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine LearningDavid Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò. jcisd, 63(9):2667-2678, May 2023. [doi]

2022

2021

DockStream: a docking wrapper to enhance de novo molecular designJeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter. jcheminf, 13(1):89, 2021. [doi]

Reusability report: Learning the language of synthetic methods used in medicinal chemistryJon Paul Janet, Anna Tomberg, Jonas Boström. natmi, 3(7):572-575, 2021. [doi]

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