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Papers matching “chemical space exploration” 18

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DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Martin Šícho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J. M. Béquignon, Gerard J. P. van Westen

1

citations
DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Martin Šícho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J. M. Béquignon, Gerard J. P. van Westen

1

citations
Molecular Machine Learning in Chemical Process Design
2025 JuSER (Forschungszentrum Jülich) preprint Materials Science Machine Learning in Materials Science Open access

Jan G. Rittig, Manuel Dahmen, Martin Grohe, Philippe Schwaller, Alexander Mitsos

0

citations
Protocells reproduce morphological and chemical signatures of early microfossils
2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Physics and Astronomy Origins and Evolution of Life Open access

Louise Gillet de Chalonge, Kaitlin Field, Róisín Dignam, Maxime Coutant, Corentin Loron, Mark A. van Zuilen, +1 more

0

citations
Assessing Accelerated Reaction Network Exploration with ChemTraYzer-TAD and PESmapping
2024 ChemRxiv preprint Chemical Engineering Advanced Combustion Engine Technologies Open access

Felix Schmalz, Enia Mudimu, Ilias Chair, Wassja A. Kopp, Kai O. Leonhard

0

citations
Assessing Accelerated Reaction Network Exploration with ChemTraYzer-TAD and PESmapping
2024 ChemRxiv preprint Chemical Engineering Advanced Combustion Engine Technologies Open access

Felix Schmalz, Enia Mudimu, Ilias Chair, Wassja A. Kopp, Kai O. Leonhard

0

citations
UnCorrupt SMILES: a novel approach to de novo design
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen

3

citations
UnCorrupt SMILES: a novel approach to de novo design
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen

3

citations
ALMA Chemical Evolution (ACE) Survey: Molecular gas properties of low-mass, low-metallicity galaxies at cosmic noon
2026 arXiv (Cornell University) preprint Physics and Astronomy Galaxies: Formation, Evolution, Phenomena Open access

Gergö Popping, Ivanna Langan, Nikki N. Geesink, Melanie Kaasinen, Irene Shivaei, Leindert A. Boogaard, +10 more

0

citations
Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries
2021 preprint Engineering Advanced battery technologies research Open access

Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher, +1 more

2

citations
Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries
2021 ChemRxiv preprint Engineering Advanced battery technologies research Open access

Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher, +1 more

0

citations
Scaffold-Based Evaluation Metrics for Fair Comparison of Molecular Generators
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Valeriia Fil, Remco L. van den Broek, Martin Šícho, Ivan Čmelo, M. Isabel Agea, Willem Jespers, +2 more

0

citations
The Emergence of Prebiotic Chemistry in the ISM
2025 arXiv (Cornell University) preprint Physics and Astronomy Astrophysics and Star Formation Studies Open access

Izaskun Jiménez-Serra, Giuliana Cosentino, Francisco Miguel Montenegro-Montes, S. Martín, Amélie Godard Palluet, F. Fontani, +1 more

0

citations
Conversion-Driven Baryogenesis in Flavored Dark Matter Models
2026 arXiv (Cornell University) preprint Physics and Astronomy Dark Matter and Cosmic Phenomena Open access

Benedetta Belfatto, Monika Blanke A, Jan Heisig, Lena Rathmann, Felix Wilsch

0

citations
Automated Parallel Synthesis Accelerates Virtual Screening Hit Discovery
2026 ChemRxiv preprint Biochemistry, Genetics and Molecular Biology Chemical Synthesis and Analysis Open access

Sean M. McKenna, Martin Šícho, Cas van der Horst, Jesse Maasland, Edith van der Nol, Andrius Bernatavicius, +3 more

0

citations
DART: Unlocking Coordination Chemistry Beyond the Cambridge Structural Database
2024 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Cian Clarke, Timo Sommer, Felix Kleuker, Max García‐Melchor

3

citations
Revealing H$_2$O dissociation in WASP-76~b through combined high- and low-resolution transmission spectroscopy
2024 arXiv (Cornell University) preprint Physics and Astronomy Stellar, planetary, and galactic studies Open access

Siddharth Gandhi, Rico Landman, Ignas A. G. Snellen, Luis Welbanks, Nikku Madhusudhan, Matteo Brogi

0

citations
Reinforcement learning for optimization of variational quantum circuit architectures
2021 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

Mateusz Ostaszewski, Lea M. Trenkwalder, Wojciech Masarczyk, Eleanor Scerri, Vedran Dunjko

50

citations

18 results