Chemistry | Materials Science | Quantum Mechanics Construct exchange-correlation functional via machine learning. September 6, 2023
Chemistry | Pharmacology Descriptor-Free Deep Learning QSAR Model for the Fraction Unbound in Human Plasma. September 1, 2023
Chemistry | Materials Science | Physics Neural network predicts ion concentration profiles under nanoconfinement. September 1, 2023
Chemistry | Food Science | Neuroscience Qualitative and quantitative studies of phthalates in extra virgin olive oil (EVOO) by surface-enhanced Raman spectroscopy (SERS) combined with long short term memory (LSTM) neural network. September 1, 2023
Chemistry | Environmental Science Ocean Stratification Impacts on Dissolved Polycyclic Aromatic Hydrocarbons (PAHs): From Global Observation to Deep Learning. August 31, 2023
Chemistry | Drug Discovery DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual Screening. August 31, 2023
Chemistry | Computer Science | Physics Machine Learning Approach Based on a Range-Corrected Deep Potential Model for Efficient Vibrational Frequency Computation. August 31, 2023
Chemistry | Engineering | Materials Science Deep-Learning Aided Atomic-Scale Phase Segmentation toward Diagnosing Complex Oxide Cathodes for Lithium-Ion Batteries. August 29, 2023
Chemistry | Spectroscopy Semi-Supervised Deep Learning-Based Multi-component Spectral Calibration Modeling for UV-vis and Near-Infrared Spectroscopy without Information Loss. August 28, 2023
Chemistry | Water Quality Detection ResNet14Attention network for identifying the titration end-point of potassium dichromate. August 23, 2023
Artificial Intelligence | Chemistry | Drug Discovery Self-supervised learning with chemistry-aware fragmentation for effective molecular property prediction. August 20, 2023
Chemistry | Computer Science | Information Technology DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications. August 19, 2023