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A Refined Generalization Analysis for Extreme Multi-class Supervised Contrastive Representation Learning Ensemble Distributionally Robust Bayesian Optimisation The Proxy Presumption: From Semantic Embeddings to Valid Social Measures Modulated learning for private and distributed regression with just a single sample per client device Query-efficient model evaluation using cached responses Functional-prior-based approaches to Bayesian PDE-constrained inversion using physics-informed neural networks Optimal Experiments for Partial Causal Effect Identification Order-Agnostic Autoregressive Modelling with Missing Data Grokking or Glitching? How Low-Precision Drives Slingshot Loss Spikes Tuning Derivatives for Causal Fairness in Machine Learning Spherical Flows for Sampling Categorical Data Bayesian Rain Field Reconstruction using Commercial Microwave Links and Diffusion Model Priors GRALIS: A Unified Canonical Framework for Linear Attribution Methods via Riesz Representation Sharp Capacity Thresholds in Linear Associative Memory: From Winner-Take-All to Listwise Retrieval Unified Framework of Distributional Regret in Multi-Armed Bandits and Reinforcement Learning Jacobian-Velocity Bounds for Deployment Risk Under Covariate Drift Self-Attention as Transport: Limits of Symmetric Spectral Diagnostics Perturbation is All You Need for Extrapolating Language Models Adapt or Forget: Provable Tradeoffs Between Adam and SGD in Nonstationary Optimization Realizable Bayes-Consistency for General Metric Losses Graph Convolutional Support Vector Regression for Robust Spatiotemporal Forecasting of Urban Air Pollution Segmenting Human-LLM Co-authored Text via Change Point Detection Stochastic Schrödinger Diffusion Models for Pure-State Ensemble Generation Understanding Self-Supervised Learning via Latent Distribution Matching The Geometric Mechanics of Contrastive Representation Learning: Alignment Potentials, Entropic Dispersion, and Cross-modal Divergence Imbalanced Classification under Capacity Constraints On the Spectral Structure and Objective Equivalence of Orthogonal Multilabel Fisher Discriminants Partially Observed Structural Causal Models First-Order Efficiency for Probabilistic Value Estimation via A Statistical Viewpoint Robust and Fast Training via Per-Sample Clipping
Pushing the limits of unconstrained machine-learned inter...
Filippo Bigi, Paolo Pegolo, Arslan Mazitov, Jonathan Schmidt, Mi · 2026-01-23 · via stat updates on arXiv.org

Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to fulfill a number of physical laws exactly, from geometric symmetries to energy conservation. Evidence is mounting that relaxing some of these constraints can be beneficial to the efficiency and (somewhat surprisingly) accuracy of MLIPs, even though care should be taken to avoid qualitative failures associated with the breaking of physical symmetries. Given the recent trend of scaling up models to larger numbers of parameters and training samples, a very important question is how unconstrained MLIPs behave in this limit. Here we investigate this issue, showing that -- when trained on large datasets -- unconstrained models can be superior in accuracy and speed when compared to physically constrained models. We assess these models both in terms of benchmark accuracy and in terms of usability in practical scenarios, focusing on static simulation workflows such as geometry optimization and lattice dynamics. We conclude that accurate unconstrained models can be applied with confidence, especially since simple inference-time modifications can be used to recover observables that are consistent with the relevant physical symmetries.