相关论文: Orb: A Fast, Scalable Neural Network Potential

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…

It is essential to explore the stability and activity of real-system nanoparticles theoretically. While applications of theoretical methods for this purpose can be found in literature, the expensive computational costs of conventional…

We introduce Stanford-ORB, a new real-world 3D Object inverse Rendering Benchmark. Recent advances in inverse rendering have enabled a wide range of real-world applications in 3D content generation, moving rapidly from research and…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

Simulators based on neural networks offer a path to orders-of-magnitude faster electromagnetic wave simulations. Existing models, however, only address narrowly tailored classes of problems and only scale to systems of a few dozen degrees…

Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interatomic potentials requires high-quality…

Open Set Recognition (OSR) has been an emerging topic. Besides recognizing predefined classes, the system needs to reject the unknowns. Prototype learning is a potential manner to handle the problem, as its ability to improve intra-class…

Optimal margin Distribution Machine (ODM) is a newly proposed statistical learning framework rooting in the novel margin theory, which demonstrates better generalization performance than the traditional large margin based counterparts.…

The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic…

Earth system predictability is challenged by the complexity of environmental dynamics and the multitude of variables involved. Current AI foundation models, although advanced by leveraging large and heterogeneous data, are often constrained…

Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to…

Empirical force fields remain the primary tool for large-scale molecular simulation, yet their limited flexibility and transferability often hinder predictive modeling in chemically complex condensed-phase systems. Here we present ORION, a…

We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…

Among metallic alloys, ceramics, and even common compounds such as water ice, it is usual to find materials in which crystalline order is expressed as a probability. In such cases, one or more sites within a crystal can be occupied by…

There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining…

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

We introduce a new method for speeding up the inference of deep neural networks. It is somewhat inspired by the reduced-order modeling techniques for dynamical systems.The cornerstone of the proposed method is the maximum volume algorithm.…