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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.…

Machine learning potentials (MLPs) offer efficient and accurate material simulations, but constructing the reference ab initio database remains a significant challenge, particularly for catalyst-adsorbate systems. Training an MLP with a…

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…

Universal machine learning interatomic potentials (UMLIPs) offer accuracy close to first-principles calculations at a fraction of the cost, showing significant potential for large-scale material simulations. However, the fragmented UMLIPs…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

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,…

Expanding existing learning systems to provide high-quality customized models for more domains, such as new users, is challenged by the limited labeled data and the data and device heterogeneities. While knowledge distillation methods could…

Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the…

Characterizing two-dimensional quantum materials from optical microscopy images is challenging due to the subtle layer-dependent contrast, limited labeled data, and significant variation across laboratories and imaging setups. Existing…

Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…

The ability of the foundation models heavily relies on large-scale, diverse, and high-quality pretraining data. In order to improve data quality, researchers and practitioners often have to manually curate datasets from difference sources…

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…

Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…

DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…

Approximate unlearning has gained popularity as an approach to efficiently update an LLM so that it behaves (roughly) as if it was not trained on a subset of data to begin with. However, existing methods are brittle in practice and can…

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…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…

Density Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schr\"odinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists…

Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a reaction coordinate, referred to as the potential of mean force…

The continual learning (CL) ability is vital for deploying large language models (LLMs) in the dynamic world. Existing methods devise the learning module to acquire task-specific knowledge with parameter-efficient tuning (PET) block and the…