专题：Machine Learning in Materials Science

This cluster of papers focuses on the application of materials informatics, machine learning, and high-throughput computational techniques to accelerate materials innovation. It encompasses topics such as property predictions, crystal structures, molecular dynamics, and data mining in the context of materials science and engineering.
最新文献
ProTox 3.0: a webserver for the prediction of toxicity of chemicals

article Full Text OpenAlex

Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table

article Full Text OpenAlex

Drug–target affinity prediction with extended graph learning-convolutional networks

article Full Text OpenAlex

Dealing with the big data challenges in AI for thermoelectric materials

article Full Text OpenAlex

Supramolecular Design and Assembly Engineering toward High-Performance Organic Field-Effect Transistors

article Full Text OpenAlex

From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra

article Full Text OpenAlex

Direct Ethylene Purification from Cracking Gas via a Metal–Organic Framework Through Pore Geometry Fitting

article Full Text OpenAlex

Multimodal Transformer for Property Prediction in Polymers

article Full Text OpenAlex

Large Language Models for Design and Manufacturing

article Full Text OpenAlex

Engineering Porosity and Functionality in a Robust Twofold Interpenetrated Bismuth-Based MOF: Toward a Porous, Stable, and Photoactive Material

article Full Text OpenAlex

近5年高被引文献
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

article Full Text OpenAlex 9231 FWCI488.12180398

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

article Full Text OpenAlex 5176 FWCI491.96308422

Protein complex prediction with AlphaFold-Multimer

preprint Full Text OpenAlex 3702 FWCI271.23768018

Software update: The ORCA program system—Version 5.0

article Full Text OpenAlex 3647 FWCI448.70967261

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

article Full Text OpenAlex 2290 FWCI260.62997107

Efficient evaluation of electrostatic potential with computerized optimized code

article Full Text OpenAlex 1926 FWCI103.8287628

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

article Full Text OpenAlex 1577 FWCI118.57485121

Artificial intelligence: A powerful paradigm for scientific research

review Full Text OpenAlex 1364 FWCI131.61779513

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

article Full Text OpenAlex 1308 FWCI160.51702926

Artificial intelligence to deep learning: machine intelligence approach for drug discovery

review Full Text OpenAlex 1233 FWCI136.23839397