2 papers
physics.chem-ph2026
Data-Efficient Active Learning Discovery of Transition Metal Photosensitizers for Type I Photodynamic Therapy
Alessio Fallani, Pi A. B. Haase, Julianne F. F. Eckert +4
Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under…
cs.LG2024
Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling
Alessio Fallani, Ramil Nugmanov, Jose Arjona-Medina +3
We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution, metabolism, excretion,…