Jon Paul Janet

AstraZeneca (Australia) — Australia

Materials Science · Physical Sciences

27h-index3.5kcitations120works13.32yr avg
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Research Topics

Machine Learning in Materials Science(72), Computational Drug Discovery Methods(68), Protein Structure and Dynamics(20), Chemistry and Chemical Engineering(11), Electrocatalysts for Energy Conversion(7)

Publications120 total

Advancing Structure Elucidation with a Flexible Multi‐Spectral AI Model
Angewandte Chemie International Edition·2025· 2 citedOpen Access
Advancing Structure Elucidation with a Flexible Multi‐Spectral AI Model
Angewandte Chemie·2025
Controllable Molecular Generation with Fine-tuned Flow-matching Model
2025Open Access
Synthesizability via Reward Engineering: Expanding Generative Molecular Design into Synthetic Space
2025Open Access
Diversity Beats Size Scaling for Chemical Language Models
2025Open Access
Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model
2025· 1 citedOpen Access
Finding Balance: Multi-Objective Optimization in Molecular Generative Modeling
2025Open Access
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design
arXiv (Cornell University)·2025Open Access
An end-to-end attention-based approach for learning on graphs
Nature Communications·2025· 10 citedOpen Access
Enhancing Molecular Structure Elucidation with Reasoning-Capable LLMs
2025· 3 citedOpen Access
Fusion of AI and blockchain for ensuring security and transparency in voting system
AIP conference proceedings·2025
PepINVENT: generative peptide design beyond natural amino acids
Chemical Science·2025· 20 citedOpen Access
Thoughts for the future
Nature Chemical Biology·2024· 1 cited
Human-in-the-loop active learning for goal-oriented molecule generation
Journal of Cheminformatics·2024· 14 citedOpen Access
Enhancing Molecular Structure Elucidation: MultiModalTransformer for both simulated and experimental spectra
2024· 7 citedOpen Access
PepINVENT: Generative peptide design beyond the natural amino acids
arXiv (Cornell University)·2024Open Access
Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery
Lecture notes in computer science·2024Open Access
Human-in-the-loop Active Learning for Goal-oriented Molecule Generation
2024Open Access
Exhaustive local chemical space exploration using a transformer model
Nature Communications·2024· 21 citedOpen Access
Human-in-the-loop active learning for goal-oriented molecule generation
2024· 1 citedOpen Access
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Frequent Co-authors

Heather J. Kulik(25), Ola Engkvist(17), Aditya Nandy(15), Chenru Duan(15), Atanas Patronov(8), Alessandro Tibo(7), Jeff Guo(7), Christian Margreitter(7), Kostas Papadopoulos(7), Eva Nittinger(7), Jiazhen He(6), Tzuhsiung Yang(5), Alexey Voronov(5), Stefan Gugler(5), David Buterez(5), Píetro Lió(5), Steven J. Kiddle(4), Dino Oglić(4), Kathryn A. Giblin(4), Lewis Mervin(3)