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Papers matching “molecular properties” 15

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Tabular foundation models for in-context prediction of molecular properties
2026 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Karim Ben Hicham, Jan G. Rittig, Martin Grohe, Alexander Mitsos

0

citations
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Gabriela Moisescu-Pareja, Oleksandr Dymov, Samuel Maddrell-Mander, +26 more

6

citations
Graph neural networks for the prediction of molecular structure-property relationships
2022 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Jan G. Rittig, Qinghe Gao, Manuel Dahmen, Alexander Mitsos, Artur M. Schweidtmann

2

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
A Stereochemistry-Aware Circular Algorithm and Fingerprint for Resonance-Invariant Molecular Representation
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Maxim Papusha, Kai O. Leonhard

0

citations
Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Maxim Papusha, Kai O. Leonhard

0

citations
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more

1

citations
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more

1

citations
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen

1

citations
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen

0

citations
Attending to Graph Transformers
2023 arXiv (Cornell University) preprint Computer Science Advanced Graph Neural Networks Open access

Mikhail Galkin, Christopher G. Morris, Ladislav Rampášek

30

citations
GraphBench: Next-generation graph learning benchmarking
2025 arXiv (Cornell University) preprint Computer Science Advanced Graph Neural Networks Open access

Mathias Niepert

1

citations
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics
2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more

5

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

15 results