2 citations · 4 across the 6 of their papers we have counts for
7 papers
ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities
Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran +1
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-…
Efficient Symmetry-Aware Materials Generation via Hierarchical Generative Flow Networks
Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran +3
Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properti…
Embedding material graphs using the electron-ion potential: application to material fracture
Sherif Abdulkader Tawfik, Tri Minh Nguyen, Salvy P. Russo +3
At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) arch…
Learning to Discover Medicines
Tri Minh Nguyen, Thin Nguyen, Truyen Tran
Discovering new medicines is the hallmark of human endeavor to live a better and longer life. Yet the pace of discovery has slowed down as we need to venture into more wildly unexp…
Mitigating cold start problems in drug-target affinity prediction with interaction knowledge transferring
Tri Minh Nguyen, Thin Nguyen, Truyen Tran
Motivation: Predicting the drug-target interaction is crucial for drug discovery as well as drug repurposing. Machine learning is commonly used in drug-target affinity (DTA) proble…
Counterfactual Explanation with Multi-Agent Reinforcement Learning for Drug Target Prediction
Tri Minh Nguyen, Thomas P Quinn, Thin Nguyen +1
Motivation: Many high-performance DTA models have been proposed, but they are mostly black-box and thus lack human interpretability. Explainable AI (XAI) can make DTA models more t…
GEFA: Early Fusion Approach in Drug-Target Affinity Prediction
Tri Minh Nguyen, Thin Nguyen, Thao Minh Le +1
Predicting the interaction between a compound and a target is crucial for rapid drug repurposing. Deep learning has been successfully applied in drug-target affinity (DTA) problem.…