Looking Under the Streetlight: Evaluation in Generative Molecular Dynamics
This position paper argues that the generative molecular dynamics (GenMD) community is not properly evaluating its progress: current evaluations let a model match what is reported while being arbitrarily wrong on what was claimed, which risks over-claiming advantage over classical baselines. This reflects a structural misalignment between common evaluation practices and the scientific tasks the field sets for itself. The reason is that the ground truth---exhaustive molecular dynamics on the systems of interest---is computationally costly, and this cost is what motivates the field. With ground truth inaccessible, evaluation drifts toward convenient proxies, and the resulting norms entrench...
| Authors | Simon Olsson, Frank Noé, Grant M. Rotskoff et al. |
|---|---|
| Primary category | physics.chem-ph |
| Published | 7 October 2026 |
| Last updated at source | 7 October 2026 |
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