Jon Paul Janet
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Explore the profile of Jon Paul Janet including associated specialties, affiliations and a list of published articles.
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Articles
29
Citations
378
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Recent Articles
1.
Alkhalaf L, Arrowsmith C, Balskus E, Bergamini G, Bhandari R, Chang C, et al.
Nat Chem Biol
. 2024 Dec;
21(1):6-15.
PMID: 39719500
No abstract available.
2.
Nahal Y, Menke J, Martinelli J, Heinonen M, Kabeshov M, Janet J, et al.
J Cheminform
. 2024 Dec;
16(1):138.
PMID: 39654043
Machine learning (ML) systems have enabled the modelling of quantitative structure-property relationships (QSPR) and structure-activity relationships (QSAR) using existing experimental data to predict target properties for new molecules. These property...
3.
Tibo A, He J, Janet J, Nittinger E, Engkvist O
Nat Commun
. 2024 Aug;
15(1):7315.
PMID: 39183239
How many near-neighbors does a molecule have? This fundamental question in chemistry is crucial for molecular optimization problems under the similarity principle assumption. Generative models can sample molecules from a...
4.
He J, Tibo A, Janet J, Nittinger E, Tyrchan C, Czechtizky W, et al.
J Cheminform
. 2024 Aug;
16(1):95.
PMID: 39118113
Designing compounds with a range of desirable properties is a fundamental challenge in drug discovery. In pre-clinical early drug discovery, novel compounds are often designed based on an already existing...
5.
Priessner M, Lewis R, Johansson M, Goodman J, Janet J, Tomberg A
J Chem Inf Model
. 2024 Mar;
64(8):3180-3191.
PMID: 38533705
In the pursuit of improved compound identification and database search tasks, this study explores heteronuclear single quantum coherence (HSQC) spectra simulation and matching methodologies. HSQC spectra serve as unique molecular...
6.
Dodds M, Guo J, Lohr T, Tibo A, Engkvist O, Janet J
Chem Sci
. 2024 Mar;
15(11):4146-4160.
PMID: 38487235
Reinforcement learning (RL) is a powerful and flexible paradigm for searching for solutions in high-dimensional action spaces. However, bridging the gap between playing computer games with thousands of simulated episodes...
7.
Buterez D, Janet J, Kiddle S, Oglic D, Lio P
Nat Commun
. 2024 Feb;
15(1):1517.
PMID: 38409255
We investigate the potential of graph neural networks for transfer learning and improving molecular property prediction on sparse and expensive to acquire high-fidelity data by leveraging low-fidelity measurements as an...
8.
Loeffler H, He J, Tibo A, Janet J, Voronov A, Mervin L, et al.
J Cheminform
. 2024 Feb;
16(1):20.
PMID: 38383444
REINVENT 4 is a modern open-source generative AI framework for the design of small molecules. The software utilizes recurrent neural networks and transformer architectures to drive molecule generation. These generators...
9.
Buterez D, Janet J, Kiddle S, Oglic D, Lio P
Commun Chem
. 2023 Nov;
6(1):262.
PMID: 38030692
Atom-centred neural networks represent the state-of-the-art for approximating the quantum chemical properties of molecules, such as internal energies. While the design of machine learning architectures that respect chemical principles has...
10.
La Sala G, Pfleger C, Kack H, Wissler L, Nevin P, Bohm K, et al.
Chem Sci
. 2023 Jun;
14(25):7057-7067.
PMID: 37389247
Understanding allosteric regulation in biomolecules is of great interest to pharmaceutical research and computational methods emerged during the last decades to characterize allosteric coupling. However, the prediction of allosteric sites...