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Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

We combine classical and quantum Machine Learning (ML) techniques to effectively analyze long time-series data acquired during experiments. Specifically, we demonstrate that replacing a deep classical neural network with a thoughtfully…

The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations using machine-learning potentials. Namely, we illustrate…

Weakly supervised machine learning algorithms are able to learn from ambiguous samples or labels, e.g., multi-instance learning or partial-label learning. However, in some real-world tasks, each training sample is associated with not only…

We present a numerical method for the minimization of constrained optimization problems where the objective is augmented with large quadratic penalties of inconsistent equality constraints. Such objectives arise from quadratic integral…

Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-specific accuracy. While the number of available U-MLIPs and…

Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…

A mixed-integer linear programming (MILP) formulation is presented for parameter estimation of the Potts model. Two algorithms are developed; the first method estimates the parameters such that the set of ground states replicate the…

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…

An algorithm is proposed to solve robust control problems constrained by partial differential equations with uncertain coefficients, based on the so-called MG/OPT framework. The levels in this MG/OPT hierarchy correspond to discretization…

Matrix multiplication is the bedrock in Deep Learning inference application. When it comes to hardware acceleration on edge computing devices, matrix multiplication often takes up a great majority of the time. To achieve better performance…

Hybrid Quantum-Classical Machine Learning (ML) is an emerging field, amalgamating the strengths of both classical neural networks and quantum variational circuits on the current noisy intermediate-scale quantum devices. This paper performs…

Prevailing machine-learned interatomic potential (MLIP) uncertainty-quantification methods rely on ensembles of independently trained backbones. These methods scale unfavorably with foundation-scale MLIPs, and their member-disagreement…

Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table…

Protein-ligand binding affinity is critical in drug discovery, but experimentally determining it is time-consuming and expensive. Artificial intelligence (AI) has been used to predict binding affinity, significantly accelerating this…

Machine learning interatomic potentials (MLIPs) are used to estimate potential energy surfaces (PES) from ab initio calculations, providing near quantum-level accuracy with reduced computational costs. However, the high cost of assembling…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

The preformation factor quantifies the probability of {\alpha} particles preforming on the surface of the parent nucleus in decay theory and is closely related to the study of {\alpha} clustering structure. In this work, a multilayer…

Artificial intelligence and deep learning are currently reshaping numerical simulation frameworks by introducing new modeling capabilities. These frameworks are extensively investigated in the context of model correction and…

In recent years, machine learning potentials (MLP) for atomistic simulations have attracted a lot of attention in chemistry and materials science. Many new approaches have been developed with the primary aim to transfer the accuracy of…