Jon Paul Janet

21 papers A* 1A 1Journal 18Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design.
CoRR
Hampus Gummesson Svensson, Ola Engkvist, Jon Paul Janet, Christian Tyrchan, Morteza Haghir Chehreghani
2025 J jnl
FLOWR: Flow Matching for Structure-Aware De Novo, Interaction- and Fragment-Based Ligand Generation.
CoRR
Julian Cremer, Ross Irwin, Alessandro Tibo, Jon Paul Janet, Simon Olsson, Djork-Arné Clevert
2025 J jnl
FlexiFlow: decomposable flow matching for generation of flexible molecular ensemble.
CoRR
Riccardo Tedoldi, Ola Engkvist, Patrick Bryant, Hossein Azizpour, Jon Paul Janet, Alessandro Tibo
2025 A conf
SemlaFlow - Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching.
AISTATS
Ross Irwin, Alessandro Tibo, Jon Paul Janet, Simon Olsson
2024 J jnl
Efficient 3D Molecular Generation with Flow Matching and Scale Optimal Transport.
CoRR
Ross Irwin, Alessandro Tibo, Jon Paul Janet, Simon Olsson
2024 J jnl
Evaluation of reinforcement learning in transformer-based molecular design.
J. Cheminformatics
Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
2024 J jnl
HSQC Spectra Simulation and Matching for Molecular Identification.
J. Chem. Inf. Model.
Martin Priessner, Richard J. Lewis, Magnus J. Johansson, Jonathan M. Goodman, Jon Paul Janet, Anna Tomberg
2024 J jnl
Human-in-the-loop active learning for goal-oriented molecule generation.
J. Cheminformatics
Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski
2024 J jnl
Masked Attention is All You Need for Graphs.
CoRR
David Buterez, Jon Paul Janet, Dino Oglic, Pietro Lio
2024 J jnl
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation.
CoRR
Thomas Löhr, Michael Dodds, Lili Cao, Mikhail Kabeshov, Michele Assante, Jon Paul Janet, Marco Klähn, Ola Engkvist
2024 J jnl
PepINVENT: Generative peptide design beyond the natural amino acids.
CoRR
Gökçe Geylan, Jon Paul Janet, Alessandro Tibo, Jiazhen He, Atanas Patronov, Mikhail Kabeshov, Florian David, Werngard Czechtizky, Ola Engkvist, Leonardo De Maria
2024 J jnl
Reinvent 4: Modern AI-driven generative molecule design.
J. Cheminformatics
Hannes H. Loeffler, Jiazhen He, Alessandro Tibo, Jon Paul Janet, Alexey Voronov, Lewis H. Mervin, Ola Engkvist
2024 — conf
Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery.
AIDD@ICANN
Yasmine Nahal, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski
2023 J jnl
MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning.
J. Chem. Inf. Model.
David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò
2022 J jnl
Author Correction: Improving de novo molecular design with curriculum learning.
Nat. Mach. Intell.
Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov
2022 A* conf
Graph Neural Networks with Adaptive Readouts.
NeurIPS
David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò
2022 J jnl
Graph Neural Networks with Adaptive Readouts.
CoRR
David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò
2022 J jnl
Improving de novo molecular design with curriculum learning.
Nat. Mach. Intell.
Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov
2021 J jnl
DockStream: a docking wrapper to enhance de novo molecular design.
J. Cheminformatics
Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter
2021 J jnl
Representations and Strategies for Transferable Machine Learning Models in Chemical Discovery.
CoRR
Daniel R. Harper, Aditya Nandy, Naveen Arunachalam, Chenru Duan, Jon Paul Janet, Heather J. Kulik
2021 J jnl
Reusability report: Learning the language of synthetic methods used in medicinal chemistry.
Nat. Mach. Intell.
Jon Paul Janet, Anna Tomberg, Jonas Boström