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Enhancement and Machine Learning-Based Prediction of Tribological Properties of PC/PBT/GNPs Nanocomposites #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Active Learning of Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models #machinelearning #compchem dx.doi.org/10.26434/chemr…

A machine learning-driven prediction of Hammett constants using quantum chemical and structural descriptors #machinelearning #compchem pubs.rsc.org/en/Content/Art…

Machine Learning Prediction of DOC-Water Partitioning Coefficients for Organic Pollutants from Diverse DOM Origins #machinelearning #compchem pubs.rsc.org/en/Content/Art…

Molecular design of organic photovoltaic donors and non-fullerene acceptors: machine learning combined genetic algorithm approach #machinelearning #compchem pubs.rsc.org/en/Content/Art…

Machine Learning Reveals Key Adsorption Mechanisms for Oxyanions Based on Combination of Experimental and Published Literature Data #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Using Machine Learning to Fast-Track Peptide Nanomaterial Discovery #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Linear Discriminant Analysis-Based Machine Learning and All-Atom Molecular Dynamics Simulations for Probing Electro-Osmotic Transport in Cationic-Polyelectrolyte-Brush-Grafted Nanochannels #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Multimodal Machine Learning Analysis of GaSe Molecular Beam Epitaxy Growth Conditions #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Modernizing Preclinical Drug Development: The Role of New Approach Methodologies #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

AI-Driven QSAR and SHAP Analysis of a Scaffold-Focused, Novel Triazole–Naphthalene Library Designed to Target Tau Protein Aggregation. #machinelearning #compchem dx.doi.org/10.26434/chemr…

Machine Learning‐Driven QSAR Modeling of Anti‐Cancer Activity from a Rationally Designed Synthetic Flavone Library #machinelearning #compchem …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cm…

Kinetically Limited Growth of Dendritic Tin Oxide Thin Films: a Machine Learning Study beyond the Structure Zone Diagram #machinelearning #compchem advanced.onlinelibrary.wiley.com/doi/10.1002/ad…

Tuning Electronic Properties of Nanoporous Graphene #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Modeling Active-State Conformations of G-Protein-Coupled Receptors Using AlphaFold2 via Template Bias and Explicit Protein Constrains #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Decoding the Structure–Activity Relationship of the Dopamine D3 Receptor-Selective Ligands Using Machine and Deep Learning Approaches #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

In Silico Screening of Small Molecule Inhibitors for Amyloid-β Aggregation #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Discovery of CYP1A1 Inhibitors for Host-Directed Therapy against Sepsis #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Comment on “Differential Diagnosis of Urinary Cancers by Surface-Enhanced Raman Spectroscopy and Machine Learning” #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

An Artificial Intelligence Olfactory-Based Diagnostic Model for Parkinson’s Disease Using Volatile Organic Compounds from Ear Canal Secretions #machinelearning #compchem pubs.acs.org/doi/abs/10.102…