Chemistry | Environmental Science | Toxicology Developing machine learning approaches to identify candidate persistent, mobile and toxic (PMT) and very persistent and very mobile (vPvM) substances based on molecular structure. August 18, 2023
Chemistry | Drug Discovery HimGNN: a novel hierarchical molecular graph representation learning framework for property prediction. August 18, 2023
Biology | Chemistry | Materials Science | Oncology Catalytic Signal Transduction Theory Enabled Virtual Screening of Nanomaterials for Medical Functions. August 17, 2023
Chemistry | Materials Science | Physics Correcting systematic errors in diffraction data with modern scaling algorithms. August 16, 2023
Artificial Intelligence | Chemistry | Food Science Raman spectroscopy combined with multiple one-dimensional deep learning models for simultaneous quantification of multiple components in blended olive oil. August 15, 2023
Chemistry | Materials Science | Nanoengineering Deep Reinforcement Learning Environment Approach Based on Nanocatalyst XAS Diagnostics Graphic Formalization. August 12, 2023
Chemistry | Quantum Physics Ab initio quantum chemistry with neural-network wavefunctions. August 9, 2023
Chemistry | Materials Science | Nanotechnology Dynamic behavior of metal nanoparticles in MOF materials: analysis with electron microscopy and deep learning. August 8, 2023
Chemistry | Materials Science | Physics Local structure, thermodynamics, and melting of boron phosphide at high pressures by deep learning-driven ab initio simulations. August 8, 2023
Bioinformatics | Chemistry | Metabolomics Rapid and Automated Metabolite Collisional Cross Section Prediction from SMILES Input. August 7, 2023
Chemistry | Materials Science Design and Validation of a Droplet-based Microfluidic System To Study Non-Photochemical Laser-Induced Nucleation of Potassium Chloride Solutions. August 7, 2023
Bioinformatics | Chemistry | Computational Biology Computational prediction of ω-transaminase selectivity by deep learning analysis of molecular dynamics trajectories. August 2, 2023