Machine Learning in Chemistry
@ML_Chem
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Feed that aggregates publications about Machine Learning in Chemistry from over 200 journals of 15 editors. Contact @CYL_Lab for any question.
Sherbrooke, Canada
Joined August 2021
Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses #machinelearning #compchem
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Machine-Learning-Driven Discovery of N-Phenylbenzenesulfonamides as a Novel Chemotype for Lactate Dehydrogenase A Inhibition with Anti-Pancreatic Cancer Activity #machinelearning #compchem
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A Network‐Driven Framework for Drug Response Precision Prediction of Acute Myeloid Leukemia #machinelearning #compchem
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Advanced hybrid computational analysis of febuxostat solubility using machine learning in supercritical processing method #machinelearning #compchem
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Computational exploration of global venoms for antimicrobial discovery with Venomics artificial intelligence #machinelearning #compchem
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Using Deep Graph Neural Networks Improves Physics-Based Hydration Free Energy Predictions Even for Molecules Outside of the Training Set Distribution #machinelearning #compchem
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Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism #machinelearning #compchem
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Rapid Fluorescence Lifetime Imaging through One-Dimensional Deep Learning Optimization #machinelearning #compchem
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MCST-AFN: A Multichannel Spatiotemporal Feature Adaptive Fusion Network Framework Based on a Low-Fidelity Molecular Dynamics Model #machinelearning #compchem
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Discovery and Characterization of Novel FGFR1 V561M Inhibitors via Virtual Screening and Molecular Dynamics Simulations #machinelearning #compchem
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StackPIP: An Effective Computational Framework for Accurate and Balanced Identification of Proinflammatory Peptides #machinelearning #compchem
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A Problem-Based Introduction to Machine Learning in the Undergraduate Organic Chemistry Laboratory: Prediction of Diels–Alder Reaction Rates #machinelearning #compchem
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Synthesis and characterization of lignin–copper nanohybrids for colorimetric acetaminophen detection: a combined physical chemistry and machine learning study #machinelearning #compchem
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De novo drug design and biological evaluation of coumarin–pyrimidine co-drug derivatives as diabetic inhibitors: expanding a multi-algorithm approach with the integration of machine learning in pharmaceutical re.
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In situ SERS and In situ Raman: Interfacial Phenomena and Processes Deciphering #machinelearning #compchem
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Gradient Nanostructures and Machine Learning Synergy for Robust Quantitative Surface‐Enhanced Raman Scattering #machinelearning #compchem
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Interface-Tailored ZnO/BDPQ-Oct Inorganic/Organic Dual Sensors for Improved Light/Gas Detection and Artificial Intelligence-Enabled Gas Recognition #machinelearning #compchem
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Data-Guided Design of Double-Atom Catalysts for Enhanced Electrocatalytic Performance #machinelearning #compchem
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MAMSI: Integration of Multiassay Liquid Chromatography–Mass Spectrometry Metabolomics Data Using Multiview Machine Learning #machinelearning #compchem
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