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While the real world is inherently stochastic, Large Language Models (LLMs) are predominantly evaluated on single-round inference against fixed ground truths. In this work, we shift the lens to distribution alignment: assessing whether…

Neural Networks can perform poorly when the training label distribution is heavily imbalanced, as well as when the testing data differs from the training distribution. In order to deal with shift in the testing label distribution, which…

Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…

Machine Learning Interatomic Potentials (MLIPs) enable accurate large-scale atomistic simulations, yet improving their expressive capacity efficiently remains challenging. Here we systematically develop Mixture-of-Experts (MoE) and…

We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…

Training machine learning interatomic potentials (MLIPs) on total energies of molecular clusters using differential or transfer learning is becoming a popular route to extend the accuracy of correlated wave-function theory to condensed…

Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…

State-of-the-art pre-trained language models (PLMs) outperform other models when applied to the majority of language processing tasks. However, PLMs have been found to degrade in performance under distribution shift, a phenomenon that…

First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…

Machine learning interatomic potentials (MLIPs) enable the accurate simulation of materials at larger sizes and time scales, and play increasingly important roles in the computational understanding and design of materials. However, MLIPs…

Machine-learned interatomic potentials (MLIPs) have become the gold standard for atomistic simulations, yet their extension to magnetic materials remains challenging because spin fluctuations must be captured either explicitly or…

We introduce Flexible Cutoff Learning (FCL), a method for training machine learning interatomic potentials (MLIPs) whose cutoff radii can be adjusted after training. Unlike conventional MLIPs that fix the cutoff radius during training, FCL…

Foundation Vision-Language Models (VLMs) like CLIP exhibit strong generalization capabilities due to large-scale pretraining on diverse image-text pairs. However, their performance often degrades when applied to target datasets with…

A linear regression-based machine learned interatomic potential (MLIP) was developed for the silicon-carbon system. The MLIP was predominantly trained on structures discovered through a genetic algorithm, encompassing the entire…

Machine learning plays an increasingly important role in computational chemistry and materials science, complementing computationally intensive ab initio and first-principles methods. Despite their utility, machine-learning models often…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

Variational Monte Carlo (VMC) can be used to train accurate machine learning interatomic potentials (MLIPs), enabling molecular dynamics (MD) simulations of complex materials on time scales and for system sizes previously unattainable. VMC…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets…