MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform
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Abstract (arXiv)
Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific density functional theory (DFT) references. We introduce MLIP Arena, a benchmark platform that evaluates force field performance based on physics awareness, chemical reactivity, stability under extreme conditions, and predictive capabilities for thermodynamic properties and physical phenomena. By moving beyond static DFT references and revealing the important failure modes of current foundation MLIPs in real-world settings, MLIP Arena provides a reproducible framework to guide the next-generation MLIP development toward improved predictive accuracy and runtime efficiency while maintaining physical consistency. The Python package and online leaderboard are available at https://github.com/atomind-ai/mlip-arena.
Key facts. Cited by 9 papers in the map (data through 14 Oct 2026). First posted on arXiv 25 Sep 2025.
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Citing papers per year: 2025: 3; 2026: 6.
9 papers.
- 2026Pushing the limits of unconstrained machine-learned interatomic potentialscited by 11
- 2025Transformers Discover Molecular Structure Without Graph Priorscited by 7
- 2026From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architecturescited by 1
- 2025Maximizing Efficiency of Dataset Compression for Machine Learning Potentials With Information Theorycited by 0
- 2025Comparing the latent features of universal machine-learning interatomic potentialscited by 0
- 2026Flexible Cutoff Learning: Optimizing Machine Learning Potentials After Trainingcited by 0
- 2026AQVolt26: High-Temperature r2SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteriescited by 0
- 2026MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentialscited by 0
- 2026A strategic roadmap for an atomistic machine-learning ecosystemcited by 0
- 2026A strategic roadmap for an atomistic machine-learning ecosystem30 Sep 2026
- 2026MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentials8 Sep 2026
- 2026AQVolt26: High-Temperature r2SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries2 Apr 2026
- 2026Flexible Cutoff Learning: Optimizing Machine Learning Potentials After Training10 Mar 2026
- 2026From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures4 Feb 2026
- 2026Pushing the limits of unconstrained machine-learned interatomic potentials22 Jan 2026
- 2025Comparing the latent features of universal machine-learning interatomic potentials5 Dec 2025
- 2025Maximizing Efficiency of Dataset Compression for Machine Learning Potentials With Information Theory13 Nov 2025
- 2025Transformers Discover Molecular Structure Without Graph Priors2 Oct 2025