PyRMD Studio: A Unified Suite for Next-Generation, AI-Powered Virtual Screening #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Machine Learning in Chemistry
16.1K posts
Machine Learning in Chemistry
@ML_Chem
Feed that aggregates publications about Machine Learning in Chemistry from over 200 journals of 15 editors. Contact @CYL_Lab for any question.
Sherbrooke, Canada Katılım Ağustos 2021
6 Takip Edilen5.6K Takipçiler
Integrating Life Cycle Assessment with Scale-Up Modeling and Machine Learning for Greener Pharmaceutics: The Case of (−)-Chloramphenicol #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Investigating the Optical Properties of Gold Nanorods Using Forward and Inverse Design #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Machine learning for smell: ordinal odor strength prediction of molecular perfumery components #machinelearning #compchem pubs.rsc.org/en/Content/Art…
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Preparation and Properties of Virus-Like Nano-Photothermal Agents: AI-Enabled Innovative Experiment for Undergraduates #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Research Progress and Interfacial Adhesion Mechanisms of Oral Delivery Systems Based on Natural Polymers #machinelearning #compchem pubs.rsc.org/en/Content/Art…
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Practical Lithium–Sulfur Batteries: An Integrated Design Roadmap from High‐Loading Cathodes to High‐Energy Pouch Cells #machinelearning #compchem advanced.onlinelibrary.wiley.com/doi/10.1002/ad…
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Assessment of Alphafold Protein Models for Small-Molecule Ligand Docking versus Co-Folding #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Deep-Learning Inversion Maps Arbitrary Design Images to Low-Cost, Efficient Nanofabrication #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Machine-Learning Predictions of Photoluminescence in Molecules Exhibiting Thermally Activated Delayed Fluorescence with Implicit Experimental Validation #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Recycling nickel-rich cathodes toward structural and functional circularity: a perspective #machinelearning #compchem pubs.rsc.org/en/Content/Art…
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Role of Hydration Effects in Driving Ion Binding to Polyelectrolyte Brushes and Chains: A Perspective #machinelearning #compchem pubs.rsc.org/en/Content/Art…
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QUASAR: A Universal Autonomous System for Atomistic Simulation and a Benchmark of Its Capabilities #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Surface-Dominated and Tunable 2D MOF-Based Nanozyme Array for Smartphone-Integrated Intelligent Discrimination of Multiple Antioxidants #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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PlantGFM: A Genomic Foundation Model for Discovery and Creation of Plant Genes #machinelearning #compchem advanced.onlinelibrary.wiley.com/doi/10.1002/ad…
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A 24‐Day MicroCycle Journey to Interleukin‐17 Inhibitors: From Library Design to Central Core Prioritization and Capping Group Identification #machinelearning #compchem …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cm…
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Engineering O-Methyltransferase for the Biocatalytic Synthesis of Ribosome-Targeting Anisomycin Derivatives #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment #machinelearning #compchem pubs.acs.org/doi/abs/10.102…
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Forging Sustainable Carbon–Nitrogen Bonds from CO2 and NOx: Mechanistic Insights and Catalyst Design for Electrochemical CN Coupling #machinelearning #compchem …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cs…
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Autonomous AI Agents in ORR Electrocatalyst Discovery: A Review of Closed-Loop Workflows, Materials Bottlenecks, and Energy System Translation #machinelearning #compchem pubs.rsc.org/en/Content/Art…
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