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ORCID1st AIDD@ICANN 2024: Lugano, Switzerland
- Djork-Arné Clevert
, Michael Wand, Kristína Malinovská, Jürgen Schmidhuber, Igor V. Tetko:
AI in Drug Discovery - First International Workshop, AIDD 2024, Held in Conjunction with ICANN 2024, Lugano, Switzerland, September 19, 2024, Proceedings. Lecture Notes in Computer Science 14894, Springer 2025, ISBN 978-3-031-72380-3 - Marco Bertolini, Linlin Zhao, Floriane Montanari, Djork-Arné Clevert:
Enhancing Interpretability in Molecular Property Prediction with Contextual Explanations of Molecular Graphical Depictions. 1-12 - Hannah Rosa Friesacher, Emma Svensson, Adam Arany, Lewis H. Mervin, Ola Engkvist:
Temporal Evaluation of Probability Calibration with Experimental Errors. 13-20 - Mikhail Andronov, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, Djork-Arné Clevert:
Curating Reagents in Chemical Reaction Data with an Interactive Reagent Space Map. 21-35 - Julian Cremer, Tuan Le, Djork-Arné Clevert, Kristof T. Schütt:
Latent-Conditioned Equivariant Diffusion for Structure-Based De Novo Ligand Generation. 36-46 - Mathias Hilfiker, Leonardo Medrano Sandonas, Marco Klähn, Ola Engkvist, Alexandre Tkatchenko:
Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like Molecules. 47-57 - Yasmine Nahal, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski:
Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery. 58-70 - Alessio Fallani, José Antonio Arjona-Medina, Konstantin Chernichenko, Ramil I. Nugmanov, Jörg Kurt Wegner, Alexandre Tkatchenko:
Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in Graphormer. 71-81 - Muhammad Arslan Masood, Samuel Kaski, Hugo Ceulemans, Dorota Herman, Markus Heinonen:
Balancing Imbalanced Toxicity Models: Using MolBERT with Focal Loss. 82-97 - Peter B. R. Hartog, Emma Svensson, Lewis H. Mervin, Samuel Genheden, Ola Engkvist, Igor V. Tetko:
Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse. 98-115 - Edoardo Luca Viganò, Erika Colombo, Davide Ballabio, Alessandra Roncaglioni:
Artificial Intelligence Methods for Evaluating Mitochondrial Dysfunction: Exploring Various Chemical Notations Suitable for Neural Language Processing Models. 116-131 - Emma Svensson, Hannah Rosa Friesacher, Adam Arany, Lewis H. Mervin, Ola Engkvist:
Temporal Evaluation of Uncertainty Quantification Under Distribution Shift. 132-148 - Muhammad Arslan Masood, Tianyu Cui, Samuel Kaski:
Deep Bayesian Experimental Design for Drug Discovery. 149-159
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