相关论文: A Universal Density Matrix Functional from Molecul…

We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calculations. The model is a message-passing neural network that…

Accurate bead geometry prediction in laser-directed energy deposition (L-DED) is often hindered by the scarcity and heterogeneity of experimental datasets collected under different materials, machine configurations, and process parameters.…

Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…

Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of…

We develop multiple Deep Learning (DL) models that advance the state-of-the-art predictions of the global auroral particle precipitation. We use observations from low Earth orbiting spacecraft of the electron energy flux to develop a model…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…

In Multi-objective Reinforcement Learning (MORL) agents are tasked with optimising decision-making behaviours that trade-off between multiple, possibly conflicting, objectives. MORL based on decomposition is a family of solution methods…

The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exhaustive use of atomistic simulations and free energy methods.…

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an…

The MACE architecture represents the state of the art in the field of machine learning force fields for a variety of in-domain, extrapolation and low-data regime tasks. In this paper, we further evaluate MACE by fitting models for published…

The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…

The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a robust `local' machine learning (ML) strategy capturing the…

Land surface temperature (LST) is vital for land-atmosphere interactions and climate processes. Accurate LST retrieval remains challenging under heterogeneous land cover and extreme atmospheric conditions. Traditional split window (SW)…

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the…

The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…

The individual optimization of quantum circuit parameters is currently one of the main practical bottlenecks in variational quantum eigensolvers for electronic systems. To this end, several machine learning approaches have been proposed to…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

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…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…