相关论文: Transition1x -- a Dataset for Building Generalizab…

Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…

We propose a machine learning framework based on Flow Matching (FM) to identify critical properties in many-body systems efficiently. Using the 2D XY model as a benchmark, we demonstrate that a single network, trained only on configurations…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

ML models deployed in production often have to face unknown domain changes, fundamentally different from their training settings. Performance prediction models carry out the crucial task of measuring the impact of these changes on model…

Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable growth of the model complexity with…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…

Dynamics of flexible molecules are often determined by an interplay between local chemical bond fluctuations and conformational changes driven by long-range electrostatics and van der Waals interactions. This interplay between interactions…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

Diagonal linear networks (DLNs) are a tractable model that captures several nontrivial behaviors in neural network training, such as initialization-dependent solutions and incremental learning. These phenomena are typically studied in…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

The swift progression of machine learning (ML) has not gone unnoticed in the realm of statistical mechanics. ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable discovery of…

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to…

The problem of distance metric learning is mostly considered from the perspective of learning an embedding space, where the distances between pairs of examples are in correspondence with a similarity metric. With the rise and success of…

Multi-task learning for dense prediction is limited by the need for extensive annotation for every task, though recent works have explored training with partial task labels. Leveraging the generalization power of diffusion models, we extend…

The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…

Density Functional Theory (DFT) is a widely used computational method for estimating the energy and behavior of molecules. Machine Learning Interatomic Potentials (MLIPs) are models trained to approximate DFT-level energies and forces at…

Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…