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Machine Learning in Chemistry Profile
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
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@ML_Chem
Machine Learning in Chemistry
40 minutes
Can Neural Networks Learn Atomic Stick–Slip Friction? #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
5 hours
Data-Guided Design of Double-Atom Catalysts for Enhanced Electrocatalytic Performance #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
5 hours
MAMSI: Integration of Multiassay Liquid Chromatography–Mass Spectrometry Metabolomics Data Using Multiview Machine Learning #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
5 hours
Reinforcement Learning-Based Nonlinear Model Predictive Controller for a Jacketed Reactor: A Machine Learning Concept Validation Using Jetson Orin #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
7 hours
Stacking Ensemble Neural Network for Chemical Safety Assessment: A Case Study of Thyroid Peroxidase and Natural Product Screening #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
7 hours
Machine-Learning-Assisted Molecular Design of Innovative Polymers #machinelearning #compchem
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15
@ML_Chem
Machine Learning in Chemistry
9 hours
Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
9 hours
Discovering Molecular Insights in Organic Optoelectronics with Knowledge-Informed Interpretable Deep Learning #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
13 hours
A predictive framework for liquid electrolytes takes root with BAMBOO #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
15 hours
Structural modification strategies for ferritin nanoparticles and their applications in biomedicine: A Narrative Review #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
15 hours
EGFRAP: A Predictive Machine Learning Model for Assessing Small Molecule Activity Against the Epidermal Growth Factor Receptor #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
15 hours
Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data‐Driven Approaches with Traditional Computational Chemistry Algorithms #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
A Generalizable Machine Learning Framework for Identifying Sustainable Multi-Ion Garnet Electrolytes #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
Structural and Transport Properties of LiTFSI/G3 Electrolyte with Machine-Learned Molecular Dynamics #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
System and Machine Learning-Guided Materials Design for High-Pressure Hydrogen Compression #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
Machine Learning with Physically Inspired Descriptors to Predict Solvation Free Energies of Neutral and Ionic Solutes in Aqueous and Nonaqueous Solvents #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
Event-Driven Taxonomy (EDT) Screening: Leveraging Effect-Based Spectral Libraries to Accelerate Semiquantitative Nontarget Analysis of AhR Agonists in Sediment in the Era of Big Data #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
Learning Accurate and Transferable Force Fields for Physical Property Predictions of Organic Liquids #machinelearning #compchem
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@ML_Chem
Machine Learning in Chemistry
1 day
Optical Resolution of the Morphological Change of Single Nanoparticles at Native Conditions: A Nonsuper-Resolution Approach #machinelearning #compchem
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