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The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…

Materials synthesis platforms that are designed for autonomous experimentation are capable of collecting multimodal diagnostic data that can be utilized for feedback to optimize material properties. Pulsed laser deposition (PLD) is emerging…

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…

We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…

Machine learning interatomic potentials (MLIPs) have proven to be wildly useful for molecular dynamics simulations, powering countless drug and materials discovery applications. However, MLIPs face two primary bottlenecks preventing them…

We develop an improved phase calibration method of a reflective spatial light modulator (SLM) using interferometry by employing novel phase masks. We generate the optimised phase masks by using Iterative Fourier Transform Algorithm (IFTA)…

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…

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…

Machine learning interatomic potentials (MLIPs) have achieved remarkable accuracy on standard benchmarks, yet their ability to reproduce molecular kinetics -- critical for reaction rate calculations -- remains largely unexplored. We…

The number of parameters in deep neural networks (DNNs) is scaling at about 5$\times$ the rate of Moore's Law. To sustain this growth, photonic computing is a promising avenue, as it enables higher throughput in dominant general…

Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…

Machine Learning Inter-atomic Potentials (MLIPs) have become a common tool in use by computational chemists due to their combination of accuracy and speed. Yet, it is still not clear how well these tools behave at or near transitions states…

Moment Tensor Potentials (MTPs) are machine-learning interatomic potentials whose basis functions are typically selected using a level-based scheme that is data-agnostic. We introduce a post-training, cost-aware pruning strategy that…

Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…

In the operation & maintenance (O&M) of photovoltaic (PV) plants, the early identification of failures has become crucial to maintain productivity and prolong components' life. Of all defects, cell-level anomalies can lead to serious…

Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…

Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…

We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…

Existing permutation-invariant methods can be divided into two categories according to the aggregation scope, i.e. global aggregation and local one. Although the global aggregation methods, e. g., PointNet and Deep Sets, get involved in…

Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…