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20232026
most citedEnabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic Molecules

3 citations · 3 across the 2 of their papers we have counts for

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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,…