MLIP debate: QM data types insufficient, benchmarks missing vs a decade of FF validation
LindorffLarsen · x · 2026-10-28
The other half of the same debate: Lindorff-Larsen argues a bottom-up strategy will likely work, but current QM data types are insufficient and MLIPs haven't been benchmarked on the problem classes classical force fields have been validated on for 10+ years; Duignan stays open to classical FFs also improving rapidly. Complements the companion post on what's still missing for AI molecular simulation to replace classical methods.
Related event: Researchers Debate Whether MLIPs Can Outperform Classical Force Fields(5 posts)→
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