Author

Da-You Zhang

2 papers indexed here

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Sep 2026

ML26: New Ingredients for an Integral-Features Density Functional with Broad Chemical Accuracy

Integral-features density functional theory (IF-DFT) replaces the conventional integration over local ingredients with a nonlinear mapping from global integral descriptors, enabling machine-learned density functionals with broad transferability. Here we report ML26@MN15, a new IF functional that extends the earlier M...

Da-You Zhang, Yi-Nan Shu, Benjamin G. Janesko et al. · Journal of Chemical Theory a... · 0 citations

#artificial intelligence Preprint May 2026

Pushing the accuracy of on-top functionals with agent-driven supervised learning

COF26, a general hybrid on-top functional with a new analytical form, provides greater overall accuracy for multireference chemistry than existing on-top functionals and accommodates both multiconfigurational and single- configuration densities.

Yu-Hsaun Chen, Da-You Zhang, D. Truhlar et al. · 1 citation