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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,…

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…

Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

Machine learning interatomic potentials (MLIPs) are promising surrogates for quantum mechanics evaluations in ab-initio molecular dynamics simulations due to their ability to reproduce the energy and force landscape within chemical accuracy…

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 learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…

Scenarios in which restrictions in data transfer and storage limit the possibility to compose a single dataset -- also exploiting different data sources -- to perform a batch-based training procedure, make the development of robust models…

Neural networks have emerged as a powerful paradigm for tasks in high energy physics, yet their opaque training process renders them as a black box. In contrast, the traditional cut flow method offers simplicity and interpretability but…

The industrial insertion of flexible flat cables (FFCs) into receptacles presents a significant challenge owing to the need for submillimeter precision when handling the deformable cables. In manufacturing processes, FFC insertion with…

Reliable uncertainty quantification is critical for trustworthy AI. Conformal Prediction (CP) provides prediction sets with distribution-free coverage guarantees, but its two main variants face complementary limitations. Split CP (SCP)…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

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…

We designed a procedure to train a machine learning interatomic potential (MLIP) at benchmark-quality quantum Monte Carlo (QMC) accuracy. To avoid the complexities of high-quality atomic force determination with the stochastic QMC methods,…

Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures trained on larger datasets. The resulting increase in…

Few-shot class-incremental learning (FSCIL) faces challenges of memorizing old class distributions and estimating new class distributions given few training samples. In this study, we propose a learnable distribution calibration (LDC)…

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…

Large language models (LLMs) acquire extensive prior knowledge through large-scale pretraining and can be further enhanced via supervised fine-tuning (SFT) or reinforcement learning (RL)-based post-training. A growing body of evidence has…

Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and…

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) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…