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One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends…

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on…

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) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

Unified Multimodal Models (UMMs) offer powerful cross-modality capabilities but introduce new safety risks not observed in single-task models. Despite their emergence, existing safety benchmarks remain fragmented across tasks and…

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.…

Foundational machine learning interatomic potentials (MLIPs) are being developed at a rapid pace, promising closer and closer approximation to ab initio accuracy. This unlocks the possibility to simulate much larger length and time scales.…

The Contrastive Language-Image Pre-training (CLIP) framework has become a widely used approach for multimodal representation learning, particularly in image-text retrieval and clustering. However, its efficacy is constrained by three key…

Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…

Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may…

Foundation MLIPs demonstrate broad applicability across diverse material systems and have emerged as a powerful and transformative paradigm in chemical and computational materials science. Equivariant MLIPs achieve state-of-the-art accuracy…

Universal machine learned interatomic potentials (uMLIPs) embody a growing area of interest due to their transferability across the periodic table, displaying an error of about 0.6 kcal/mol against the Matbench Discovery test set. However,…

The past decade has witnessed a spectacular development of machine-learned interatomic potentials (MLIPs), to the extent that they are already the approach of choice for most atomistic simulation studies not requiring an explicit treatment…

In this paper, we propose UniLIP, a unified framework that adapts CLIP for multimodal understanding, generation and editing. Although CLIP excels at understanding, it lacks reconstruction abilities required to be a unified visual encoder.…

A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…

Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…

Foundation machine learning interatomic potentials (MLIPs) are trained on overlapping chemical spaces, yet their latent representations remain model-specific. Here, we show that independently developed MLIPs exhibit statistically consistent…

Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…