MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentials
Read the original on arXiv Machine Learning →The Flow has not summarised this story yet — read it at arXiv Machine Learning.
The Flow has not summarised this story yet — read it at arXiv Machine Learning.
arXiv:2606. 19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery.
arXiv:2606. 19152v1 Announce Type: cross Abstract: Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive.
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses.
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arXiv:2607. 10039v1 Announce Type: cross Abstract: Machine learning (ML) has become integral to fundamental physics, accelerating statistical workflows from data acquisition through inference and hypothesis testing.
arXiv:2607. 07379v1 Announce Type: new Abstract: In agentic scientific machine learning (SciML), large language model (LLM) agents can discover surrogate models and select one by an automated score, typically an error metric.