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Journal Articles
- 2024
[j2]Prudencio Tossou
, Cas Wognum, Michael Craig, Hadrien Mary, Emmanuel Noutahi:
Real-World Molecular Out-Of-Distribution: Specification and Investigation. J. Chem. Inf. Model. 64(3): 697-711 (2024)- [j1]Cas Wognum, Jeremy R. Ash, Matteo Aldeghi, Raquel Rodríguez-Pérez, Cheng Fang, Alan C. Cheng, Daniel J. Price, Djork-Arné Clevert, Ola Engkvist, W. Patrick Walters:
A call for an industry-led initiative to critically assess machine learning for real-world drug discovery. Nat. Mac. Intell. 6(10): 1120-1121 (2024)
Conference and Workshop Papers
- 2024
- [c1]Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, Samuel Maddrell-Mander, Callum McLean, Frederik Wenkel, Luis Müller, Jama Hussein Mohamud, Ali Parviz, Michael Craig, Michal Koziarski, Jiarui Lu, Zhaocheng Zhu, Cristian Gabellini, Kerstin Klaser, Josef Dean, Cas Wognum, Maciej Sypetkowski, Guillaume Rabusseau, Reihaneh Rabbany, Jian Tang, Christopher Morris, Mirco Ravanelli, Guy Wolf, Prudencio Tossou, Hadrien Mary, Therence Bois, Andrew W. Fitzgibbon, Blazej Banaszewski, Chad Martin, Dominic Masters:
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets. ICLR 2024
Informal and Other Publications
- 2023
- [i1]Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, Samuel Maddrell-Mander, Callum McLean, Frederik Wenkel, Luis Müller, Jama Hussein Mohamud, Ali Parviz, Michael Craig, Michal Koziarski, Jiarui Lu, Zhaocheng Zhu, Cristian Gabellini, Kerstin Klaser, Josef Dean, Cas Wognum, Maciej Sypetkowski, Guillaume Rabusseau, Reihaneh Rabbany, Jian Tang, Christopher Morris, Ioannis Koutis, Mirco Ravanelli, Guy Wolf, Prudencio Tossou, Hadrien Mary, Therence Bois, Andrew W. Fitzgibbon, Blazej Banaszewski, Chad Martin, Dominic Masters:
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets. CoRR abs/2310.04292 (2023)
Coauthor Index
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