Foundation Model Extends MACE With Electrostatics
On Feb. 23, 2026, Batatia et al. present an electrostatic foundation model that extends the MACE architecture with polarizable iterations and global charge equilibration. Trained on OMol25's 100 million hybrid DFT calculations, it achieves chemical accuracy across benchmarks, including sub-kcal/mol X23-DMC crystal energies and fourfold better protein–ligand interaction predictions. The model handles variable charge and spin states and scales from small molecules to complexes.
Scoring Rationale
High novelty and broad applicability across chemistry and drug discovery, limited by preprint status and need for independent validation.
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