Unveiling the adsorption and electronic interactions of drugs on 2D graphsene: insights from DFT and machine learning approaches
Open Access
- 23 January 2026
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Materials Advances
- Vol. 7 (5) , 2803-2812
Abstract
We developed a hybrid ML-DFT framework for rapid screening of drug-nanomaterial interactions (MAE 0.075 eV, DFT-validated). PDOS/Bader analyses reveal charge transfer/coupling mechanisms, enabling scalable ML-driven nanomaterial therapeutics design.Keywords
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