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An intrinsic problem of classifiers based on machine learning (ML) methods is that their learning time grows as the size and complexity of the training dataset increases. For this reason, it is important to have efficient computational…

A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to…

The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…

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…

High-entropy alloys (HEAs) and their two-dimensional counterparts (2D-HEAs) have recently attracted attention due to their tunable properties and catalytic potential, yet their chemical complexity makes direct density functional theory…

The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulations with near-quantum accuracy, their…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking…

Recent developments in machine learning interatomic potentials (MLIPs) have empowered even non-experts in machine learning to train MLIPs for accelerating materials simulations. However, the current literature lacks clear standards for…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

Autoregressive decoding with generative Large Language Models (LLMs) on accelerators (GPUs/TPUs) is often memory-bound where most of the time is spent on transferring model parameters from high bandwidth memory (HBM) to cache. On the other…

Universal machine-learning interatomic potentials (uMLIPs) enable reactive molecular simulations with near-DFT accuracy, yet applying them efficiently to large, realistic condensed-phase systems remains computationally demanding. Here we…

We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional Theory (DFT), generalizability across…

Despite significant efforts, the realization of the hybrid quantum-classical algorithms has predominantly been confined to proof-of-principles, mainly due to the hardware noise. With fault-tolerant implementation being a long-term goal,…

Chiplet-based integration enables large-scale systems that combine diverse technologies, enabling higher yield, lower costs, and scalability, making them well-suited to AI workloads. Processing-in-Memory (PIM) has emerged as a promising…

Shifting towards renewable energy sources and reducing carbon emissions necessitate sophisticated energy system planning, optimization, and extension. Energy systems optimization models (ESOMs) often form the basis for political and…

We propose a data-driven approach for constructing machine-learning interatomic potentials (MLIPs) trained under a regularization with the aim of avoiding nonphysical heat flux. Specifically, we introduce a regularization term for the heat…

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…