Jon Paul Janet

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 13

Top Topics

Machine Learning Models

Molecular Dynamics Simulations

Top Venues

Nat. Mach. Intell.

J. Cheminformatics

J. Chem. Inf. Model.

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. J. Chem. Inf. Model. 64 (8) (2024)
Thomas Löhr, Michael Dodds, Lili Cao, Mikhail Kabeshov, Michele Assante, Jon Paul Janet, Marco Klähn, Ola Engkvist
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation. CoRR (2024)
Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
Evaluation of reinforcement learning in transformer-based molecular design. J. Cheminformatics 16 (1) (2024)
David Buterez, Jon Paul Janet, Dino Oglic, Pietro Lio
Masked Attention is All You Need for Graphs. CoRR (2024)
Ross Irwin, Alessandro Tibo, Jon Paul Janet, Simon Olsson
Efficient 3D Molecular Generation with Flow Matching and Scale Optimal Transport. CoRR (2024)
David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò
MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning. J. Chem. Inf. Model. 63 (9) (2023)
David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò
Graph Neural Networks with Adaptive Readouts. NeurIPS (2022)
Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov
Improving de novo molecular design with curriculum learning. Nat. Mach. Intell. 4 (6) (2022)
Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov
Author Correction: Improving de novo molecular design with curriculum learning. Nat. Mach. Intell. 4 (8) (2022)
David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò
Graph Neural Networks with Adaptive Readouts. CoRR (2022)
Daniel R. Harper, Aditya Nandy, Naveen Arunachalam, Chenru Duan, Jon Paul Janet, Heather J. Kulik
Representations and Strategies for Transferable Machine Learning Models in Chemical Discovery. CoRR (2021)
Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter
DockStream: a docking wrapper to enhance de novo molecular design. J. Cheminformatics 13 (1) (2021)
Jon Paul Janet, Anna Tomberg, Jonas Boström
Reusability report: Learning the language of synthetic methods used in medicinal chemistry. Nat. Mach. Intell. 3 (7) (2021)