Morgan C. Thomas

13 papers Journal 13
YearRankTypeTitle / Venue / Authors
2025 J jnl
REINFORCE-ING Chemical Language Models for Drug Discovery.
J. Chem. Inf. Model.
Morgan C. Thomas, Albert Bou, José Carlos Gómez-Tamayo, Gary Tresadern, Mazen Ahmad, Gianni De Fabritiis
2025 J jnl
REINFORCE-ING Chemical Language Models in Drug Design.
CoRR
Morgan C. Thomas, Albert Bou, Gianni De Fabritiis
2025 J jnl
Test-Time Training Scaling Laws for Chemical Exploration in Drug Design.
J. Chem. Inf. Model.
Morgan C. Thomas, Albert Bou, Gianni De Fabritiis
2025 J jnl
Test-Time Training Scaling for Chemical Exploration in Drug Design.
CoRR
Morgan C. Thomas, Albert Bou, Gianni De Fabritiis
2024 J jnl
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery.
J. Chem. Inf. Model.
Albert Bou, Morgan C. Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
2024 J jnl
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery.
CoRR
Albert Bou, Morgan C. Thomas, Sebastian Dittert, Carles Navarro Ramírez, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
2024 J jnl
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential.
J. Chem. Inf. Model.
Sonja Peter, Lydia Siragusa, Morgan C. Thomas, Tommaso Palomba, Simon Cross, Noel M. O'Boyle, Dávid Bajusz, György G. Ferenczy, György M. Keserü, Giovanni Bottegoni, Brian Joseph Bender, I-Jen Chen, Chris de Graaf
2024 J jnl
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.
J. Cheminformatics
Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2024 J jnl
PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models.
J. Cheminformatics
Morgan C. Thomas, Mazen Ahmad, Gary Tresadern, Gianni De Fabritiis
2023 J jnl
On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data.
J. Cheminformatics
Koichi Handa, Morgan C. Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender
2022 J jnl
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
J. Cheminformatics
Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2022 J jnl
Re-evaluating sample efficiency in de novo molecule generation.
CoRR
Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2021 J jnl
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
J. Cheminformatics
Morgan C. Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender