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J

Jon Paul Janet

astrazeneca

27H-index
120Paper Count
3.6KCitation Count
Published Papers 40
Publication Date
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FLOWR: flow matching for structure-aware de novo, interaction- and fragment-based ligand generation
errNature Computational Science
IF18.3
err2026-05-28
err0
errOAAI
errJulian Cremer; Ross Irwin; Alessandro Tibo; Jon Paul Janet; Simon Olsson; Djork-Arné Clevert
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errSave
Synthesizability via reward engineering: expanding generative molecular design into synthetic space
errchem. sci.
IF0
err2026-04-07
err0
errOAAI
errDominik Dekleva; Alexey Voronov; Jon Paul Janet; Albin Ekborg; Jure Borišek; Martina H. Rambaher; Hannes H. Loeffler
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errSave
Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2025-11-01
err0
errOAAI
errPriessner, Martin; Lewis, Richard J.; Lemurell, Isak; Johansson, Magnus J.; Goodman, Jonathanm.; Janet, Jon Paul; Tomberg, Anna
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Thoughts for the future
errNATURE CHEMICAL BIOLOGY
IF13.7
err2024-12-24
err0
PREAI
errAlkhalaf, Lona M.; Arrowsmith, Cheryl; Balskus, Emily P.; Bergamini, Giovanna; Bhandari, Rashna; Chang, Christopher J.; Chen, Peng; Chen, Xing; Ciulli, Alessio; Cricco, Julia A.; Davis, Benjamin G.; Delbianco, Martina; Dudareva, Natalia; Dueber, Erin; Ferguson, Fleur; de Giuseppe, Priscila Oliveira; Hamachi, Itaru; Hammond, Ming Chen; Hatzios, Stavroula K.; Do Heo, Won; Janet, Jon Paul; Kamat, Siddhesh S.; Knapp, Stefan; Krishnan, Yamuna; Lang, Kathrin; Laraia, Luca; Leveson-Gower, Reuben B.; Li, Xiang David; Liu, David R.; Liu, Mo-Fang; London, Nir; Mahanta, Nilkamal; Mayor-Ruiz, Cristina; Muir, Tom; Murakami, Mario Tyago; Rhee, Hyun-Woo; Robers, Matt; Satz, Alex; Schulman, Brenda A.; Shen, Ben; Shoichet, Brian; Strauss, Erick; Suzuki, Tsutomu; Tiwary, Pratyush; Waldmann, Herbert; Ward, Thomas R.; Weeks, Amy; Weerapana, Eranthie; Winter, Georg
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Human-in-the-loop active learning for goal-oriented molecule generation
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-12-09
err0
errOAAI
errNahal, Yasmine; Menke, Janosch; Martinelli, Julien; Heinonen, Markus; Kabeshov, Mikhail; Janet, Jon Paul; Nittinger, Eva; Engkvist, Ola; Kaski, Samuel
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errSave
Exhaustive local chemical space exploration using a transformer model
errNATURE COMMUNICATIONS
IF15.7
err2024-08-25
err0
errOAAI
errTibo, Alessandro; He, Jiazhen; Janet, Jon Paul; Nittinger, Eva; Engkvist, Ola
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errSave
Evaluation of reinforcement learning in transformer-based molecular design
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-08-08
err1
errOAAI
errHe, Jiazhen; Tibo, Alessandro; Janet, Jon Paul; Nittinger, Eva; Tyrchan, Christian; Czechtizky, Werngard; Engkvist, Ola
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errSave
HSQC Spectra Simulation and Matching for Molecular Identification
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-03-27
err2
errOAAI
errPriessner, Martin; Lewis, Richard J.; Johansson, Magnus J.; Goodman, Jonathan M.; Janet, Jon Paul; Tomberg, Anna
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errSave
Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting
errNATURE COMMUNICATIONS
IF15.7
err2024-02-26
err10
errOAAI
errButerez, David; Janet, Jon Paul; Kiddle, Steven J.; Oglic, Dino; Lio, Pietro
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errSave
Reinvent 4: Modern AI-driven generative molecule design
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-02-21
err32
errOAAI
errLoeffler, Hannes H.; He, Jiazhen; Tibo, Alessandro; Janet, Jon Paul; Voronov, Alexey; Mervin, Lewis H.; Engkvist, Ola
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errSave
Sample efficient reinforcement learning with active learning for molecular design
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err7
errOAAI
errDodds, Michael; Guo, Jeff; Loehr, Thomas; Tibo, Alessandro; Engkvist, Ola; Janet, Jon Paul
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errSave
Navigating the Maize: cyclic and conditional computational graphs for molecular simulation
errDIGITAL DISCOVERY
IF5.6
err2024-01-01
err0
errOAAI
errLohr, Thomas; Assante, Michele; Dodds, Michael; Cao, Lili; Kabeshov, Mikhail; Janet, Jon-Paul; Klaehn, Marco; Engkvist, Ola
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errSave
Modelling local and general quantum mechanical properties with attention-based pooling
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2023-11-29
err8
errOAAI
errButerez, David; Janet, Jon Paul; Kiddle, Steven J.; Oglic, Dino; Lio, Pietro
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errSave
Artificial intelligence in molecular de novo design: Integration with experiment
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2023-06-01
err9
errOAAI
errJanet, Jon Paul; Mervin, Lewis; Engkvist, Ola
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errSave
Automated relative binding free energy calculations from SMILES to ΔΔG
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2023-04-27
err10
errOAAI
errMoore, J. Harry; Margreitter, Christian; Janet, Jon Paul; Engkvist, Ola; de Groot, Bert L.; Gapsys, Vytautas
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errSave
MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-04-14
err9
errOAAI
errButerez, David; Janet, Jon Paul; Kiddle, Steven J.; Lio, Pietro
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errSave
Link-INVENT: generative linker design with reinforcement learning
errDIGITAL DISCOVERY
IF5.6
err2023-01-01
err25
errOAAI
errGuo, Jeff; Knuth, Franziska; Margreitter, Christian; Janet, Jon Paul; Papadopoulos, Kostas; Engkvist, Ola; Patronov, Atanas
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errSave
Combining structural and coevolution information to unveil allosteric sites
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err5
errOAAI
errLa Sala, Giuseppina; Pfleger, Christopher; Kack, Helena; Wissler, Lisa; Nevin, Philip; Bohm, Kerstin; Janet, Jon Paul; Schimpl, Marianne; Stubbs, Christopher J.; De Vivo, Marco; Tyrchan, Christian; Hogner, Anders; Gohlke, Holger; Frolov, Andrey I.
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Ligand additivity relationships enable efficient exploration of transition metal chemical space
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-11-14
err12
errOAAI
errArunachalam, Naveen; Gugler, Stefan; Taylor, Michael G.; Duan, Chenru; Nandy, Aditya; Janet, Jon Paul; Meyer, Ralf; Oldenstaedt, Jonas; Chu, Daniel B. K.; Kulik, Heather J.
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errSave
Improving de novo molecular design with curriculum learning (vol 4, pg 555, 2022)
errNATURE MACHINE INTELLIGENCE
IF23.9
err2022-07-20
err0
errOAAI
errGuo, Jeff; Fialkova, Vendy; Arango, Juan Diego; Margreitter, Christian; Janet, Jon Paul; Papadopoulos, Kostas; Engkvist, Ola; Patronov, Atanas
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Research Directions

No research directions
Co-authors
Cooperation Journals
D
David R. Liu
H-index: 124 · Papers: 378
C
Christopher J. Chang
H-index: 121 · Papers: 561
B
Berend Smit
H-index: 121 · Papers: 794
B
Brian K. Shoichet
H-index: 114 · Papers: 414
C
C.H. Arrowsmith
H-index: 112 · Papers: 3.1K
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