Search Results - "Chernichenko, Kostiantyn"

ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models by Hartgers, Aline, Nugmanov, Ramil, Chernichenko, Kostiantyn, Wegner, Joerg Kurt

“…Chemical reactivity models are developed to predict chemical reaction outcomes in the form of classification (success/failure) or regression (product yield)…”
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Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling by Fallani, Alessio, Nugmanov, Ramil, Arjona-Medina, Jose, Wegner, Jörg Kurt, Tkatchenko, Alexandre, Chernichenko, Kostiantyn

“…We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution,…”
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