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Optimization of magnetoelectric composites using convolutional neural network...
This repository is intended to host the supplementary material (dataset and scripts) associated with the article “Optimization of magnetoelectric composites using convolutional... -
Two-dimensional RMSD projections for reaction path visualization and validation
<p>This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O... -
STAR Genome Index for dm6 D. melanogaster
STAR Genome Index for the «Aug. 2014 (BDGP Release 6 + ISO1 MT/dm6) assembly of the D. melanogaster genome (dm6, The FlyBase Consortium/Berkeley Drosophila Genome Project/Celera... -
Replication Code for: Augmenting a pure and hybrid vertical equilibrium schem...
This data set contains the source code to reproduce the simulation and data-driven models for the publication Augmenting a pure and hybrid vertical me via data-driven... -
Adaptive pruning for increased robustness and reduced computational overhead ...
<p>Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the... -
Supporting Data for: Towards Sound Innovation Engines Using Pattern-Producing...
Data accompanying the article Towards Sound Innovation Engines Using Pattern-Producing Networks and Audio Graphs. The Innovation Engine algorithm is used to evolve sounds, where... -
Replication Data for: "epialleleR: an R/BioC package for quantifying and anal...
This data set contains necessary data sets (simulated next-generation sequencing data, preprocessed public next-generation sequencing data, precomputed analysis results) used to... -
Exploring the design space of machine-learning models for quantum chemistry w...
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities,... -
NaviDiv: a web app for monitoring chemical diversity in generative molecular ...
<div>The rapid progress in generative models for molecular design has led to extensive libraries of candidate molecules for biological and chemical applications. However,... -
Adaptive pruning for increased robustness and reduced computational overhead ...
<p>Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the... -
Replication Data for: Optimal information injection and transfer mechanisms f...
This repository contains raw and post-processed replication data for the publication "Optimal information injection and transfer mechanisms for active matter reservoir... -
A catalog of genes, genomes and species of the dog (Canis lupus familiaris) i...
Dataset overview This dataset provides: a non-redundant high-quality catalog of 1.0 million genes 6,434 Metagenome-Assembled Genomes (MAGs) 234 Metagenomic Species Pangenomes... -
Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
Modeling of precipitate strengthening with near-chemical accuracy: case study...
Many metal alloys are strengthened by controlling precipitation to achieve an optimal peak-aged condition where the strength-limiting processes of precipitate shearing and... -
The rule of four: anomalous stoichiometries of inorganic compounds
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle,... -
The rule of four: anomalous stoichiometries of inorganic compounds
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle,... -
DFT calculations of surface binding and interstitial hydrogen formation energ...
This dataset contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO to study surface binding energies (SBE) and the formation... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions...
