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cond-mat.mtrl-sci2026
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-…
cs.LG2026
Score-based Integrated Gradient for Root Cause Explanations of Outliers
Phuoc Nguyen, Truyen Tran, Sunil Gupta +1
Identifying the root causes of outliers is a fundamental problem in causal inference and anomaly detection. Traditional approaches based on heuristics or counterfactual reasoning o…