Papers matching “computational methods” 1,065
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Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2024 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
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Parallel Constrained Multi-Objective Optimization for Ship Design Damage Stability Problem with (In)Expensive Function Evaluations0citations
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Beyond the Explicit: A Bilingual Dataset for Dehumanization Detection in Social Media2026 Findings of the Association for Computational Linguistics: EMNLP (Findings of EMNLP) conference-paper Computer Science Hate Speech and Cyberbullying Detection Open access
Dennis Assenmacher, Katarina Laken, David Jurgens, Claudia Wagner
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Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +19 more
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Rational design of small molecule antagonists of the gastrin-releasing peptide receptor: insights from molecular dynamics simulations2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Camilla Guccione, Silvia Gervasoni, Giulia Rossetti, Giuliano Malloci
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CAPRICHO: Interpretable Quality Flagging and Flexible ChEMBL Bioactivity Curation for QSAR Modeling2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Srijit Seal, Olivier J. M. Béquignon, Gerard J. P. van Westen
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Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets (Ultra Large Dataset)2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +20 more
0citations