"molecular geometry" Papers

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E(3)-equivariant models cannot learn chirality: Field-based molecular generation

Alexandru Dumitrescu, Dani Korpela, Markus Heinonen et al.

ICLR 2025arXiv:2402.15864
6
citations

High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction

Seongsu Kim, Nayoung Kim, Dongwoo Kim et al.

NEURIPS 2025spotlightarXiv:2505.18817
2
citations

Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers

Md Shamim Hussain, Mohammed Zaki, Dharmashankar Subramanian

ICML 2024arXiv:2402.04538
17
citations