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Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic potentials (MLIP) can accurately reproduce first-principles…

Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…

The steady incompressible Navier--Stokes equations pose significant computational challenges due to their nonlinear convective terms and pressure--velocity coupling. Physics-informed neural networks (PINNs) provide a mesh-free framework for…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…

The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…

Tabular datasets play a crucial role in various applications. Thus, developing efficient, effective, and widely compatible prediction algorithms for tabular data is important. Currently, two prominent model types, Gradient Boosted Decision…

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…

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…

Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends…

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…

Quantum neural networks (QNNs), harnessing superposition and entanglement, have shown potential to surpass classical methods in complex learning tasks but remain limited by hardware constraints and noisy conditions. In this work, we present…

A persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity data like many-body perturbation theory…

Training machine learning interatomic potentials that are both computationally and data-efficient is a key challenge for enabling their routine use in atomistic simulations. To this effect, we introduce franken, a scalable and lightweight…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

Coupling physics with machine learning models has shown great potential for solving fluid dynamics problems governed by partial differential equations. However, conventional methods, such as physics-informed neural networks, often suffer…

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…

We propose a mask pretraining method for Graph Neural Networks (GNNs) to improve their performance on fitting potential energy surfaces, particularly in water systems. GNNs are pretrained by recovering spatial information related to…

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…

Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…

Deep neural networks have shown promising results for various clinical prediction tasks. However, training deep networks such as those based on Recurrent Neural Networks (RNNs) requires large labeled data, significant hyper-parameter tuning…