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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…
physics.chem-ph2023★ 3 cited
Enabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic Molecules
Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properti…