RetNeXt: A Pretrained Model for Transfer Learning Across the MOF Adsorption SpaceJournal of Chemical Information and ModelingIF5.32026-02-030OA
Gas adsorption meets geometric deep learning: points, set and matchSCIENTIFIC REPORTSIF3.92024-11-090OAAI
Gas adsorption meets deep learning: voxelizing the potential energy surface of metal-organic frameworksSCIENTIFIC REPORTSIF3.92024-01-268OAAI
Comparison of Energy-Based Machine Learning Descriptors for Gas AdsorptionJOURNAL OF PHYSICAL CHEMISTRY CIF3.22023-10-205PRE
Relating Dry Friction to Interdigitation of Surface Passivation Species: A Molecular Dynamics Study on Amorphous CarbonMATERIALSIF3.22022-04-308OAAI
Introducing artificial MOFs for improved machine learning predictions: Identification of top-performing materials for methane storageJOURNAL OF CHEMICAL PHYSICSIF3.12022-02-0213PRE
1,2,3-Trimethoxypropane: a bio-sourced glyme as electrolyte for lithium-O2 batteriesGREEN CHEMISTRYIF9.22022-01-014PRE
A combination of multi-scale calculations with machine learning for investigating hydrogen storage in metal organic frameworksINTERNATIONAL JOURNAL OF HYDROGEN ENERGYIF8.32021-08-0137PREAI
Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubesNPJ COMPUTATIONAL MATERIALSIF11.92020-10-126OAAI
Fast Screening of Large Databases for Top Performing Nanomaterials Using a Self-Consistent, Machine Learning Based ApproachJOURNAL OF PHYSICAL CHEMISTRY CIF3.22020-08-1228PREAI
Evolutionary Algorithm Optimization of Staggered Biological or Biomimetic Composites Using the Random Fuse ModelPHYSICAL REVIEW APPLIEDIF4.42020-03-196PREAI
A Generic Machine Learning Algorithm for the Prediction of Gas Adsorption in Nanoporous MaterialsJOURNAL OF PHYSICAL CHEMISTRY CIF3.22020-03-0866PREAI
A Universal Machine Learning Algorithm for Large-Scale Screening of MaterialsJOURNAL OF THE AMERICAN CHEMICAL SOCIETYIF15.62020-02-04117PREAI
Multi-point aerodynamic shape optimization of cars based on continuous adjointSTRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATIONIF42018-10-0229PREAI
Molecular dynamics investigation of a model ionic liquid lubricant for automotive applicationsTRIBOLOGY INTERNATIONALIF6.92017-09-0119OAAI
Methods for atomistic abrasion simulations of laterally periodic polycrystalline substrates with fractal surfacesCOMPUTER PHYSICS COMMUNICATIONSIF3.42017-03-0116PREAI
Organic Filling Mitigates Flaw-Sensitivity of Nanoscale AragoniteACS BIOMATERIALS SCIENCE & ENGINEERINGIF5.52017-01-208PREAI
Self Assembly of Disordered Folded Multiphase Proteins by Computer SimulationsBIOPHYSICAL JOURNALIF3.12016-02-010PREAI