Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

First coupled GENE–XGC microturbulence simulations

(2021) G. Merlo et al.   PHYSICS OF PLASMAS

Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies

(2021) Monja Sokolov et al.   Journal of Chemical Theory and Computation

Spatial coupling of gyrokinetic simulations, a generalized scheme based on first-principles

(2021) J. Dominski et al.   PHYSICS OF PLASMAS

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Atomistic Line Graph Neural Network for improved materials property predictions

(2021) Kamal Choudhary et al.   npj Computational Materials

Improving I/O Performance for Exascale Applications Through Online Data Layout Reorganization

(2021) Lipeng Wan et al.   IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

(2020) Annika Stuke et al.   Scientific Data

Spatial core-edge coupling of the particle-in-cell gyrokinetic codes GEM and XGC

(2020) Junyi Cheng et al.   PHYSICS OF PLASMAS

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

(2019) Chi Chen et al.   CHEMISTRY OF MATERIALS

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

(2017) Maho Nakata et al.   Journal of Chemical Information and Modeling

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

The Graph Neural Network Model

(2008) F. Scarselli et al.   IEEE TRANSACTIONS ON NEURAL NETWORKS