Machine Learning in Chemistry

Feed that aggregates publications about Machine Learning in Chemistry from over 200 journals of 15 editors. Contact @CYL_Lab for any question.

[Machine Learning in Chemistry @ML_Chem]

End-to-End Learning from Experimental Data: Integrating the PC-SAFT Equation of State into Neural Networks Training for Improved Polymer Parameter Estimation #machinelearning #compchem https://t.co/adYE23yFRf

[Machine Learning in Chemistry @ML_Chem]

Drug Design and Discovery: The Long Road From Hansch Analysis to Artificial Intelligence #machinelearning #compchem https://t.co/NgkP7hSVDi

[Machine Learning in Chemistry @ML_Chem]

JAI: Physically Constrained Prediction of Conformer-Averaged Proton–Proton Coupling Constants in Solution #machinelearning #compchem https://t.co/qNLRwhMOTm

[Machine Learning in Chemistry @ML_Chem]

Discovering formally verified quantum programs with AI #machinelearning #compchem https://t.co/JruRWHotmj

[Machine Learning in Chemistry @ML_Chem]

Curvature Rebuilt d-Orbital Energy Levels of TM@g-C6N6 Nanotubes for Water-Splitting Enhancement #machinelearning #compchem https://t.co/QZRMItyaaD

[Machine Learning in Chemistry @ML_Chem]

Machine-Learning Dynamics of Redox-Active Materials: Polaron Diffusion on the TiO2(110) Surface #machinelearning #compchem https://t.co/0OdbeCGyvs

[Machine Learning in Chemistry @ML_Chem]

Fortuitous Cancellation of Competing Effects in the Free Energy of Water Autoionization: Long-Range Electrostatics, System Size, and Nuclear Quantum Effects #machinelearning #compchem https://t.co/rdlVymTCa3

[Machine Learning in Chemistry @ML_Chem]

Accelerating CO2 Biocatalysis through Multimodal AI-Guided Enzyme Prioritization and Spatial Confinement #machinelearning #compchem https://t.co/MFR4oJMJIN

[Machine Learning in Chemistry @ML_Chem]

BFEE3: An AI-Assisted, Feature-Rich, and Streamlined Platform for Absolute Binding Free Energy Calculations #machinelearning #compchem https://t.co/DicjYEB0Yz

[Machine Learning in Chemistry @ML_Chem]

Ancestral Sequence Reconstruction as an Emerging Strategy for AI-Integrated Enzyme Engineering #machinelearning #compchem https://t.co/BRdrIlLsW8

[Machine Learning in Chemistry @ML_Chem]

Applications of Machine Learning-Assisted MALDI-TOF Mass Spectrometry in Clinical Bacterial Analysis: Research Progress and Clinical Translation #machinelearning #compchem https://t.co/JfnV4n4YGy

[Machine Learning in Chemistry @ML_Chem]

Machine learning-assisted prediction of emission energies in radical luminescent materials #machinelearning #compchem https://t.co/eU4ccF0tF6

[Machine Learning in Chemistry @ML_Chem]

Multi-criteria drug ranking for prostate cancer using graph-theoretic descriptors and fuzzy machine learning with MARCOS decision analysis #machinelearning #compchem https://t.co/tGC82g5M0D

[Machine Learning in Chemistry @ML_Chem]

Unveiling the Phase Transformation Mechanism in BN from Large-Scale Machine Learning Molecular Dynamics #machinelearning #compchem https://t.co/WYoHAN7DAh

[Machine Learning in Chemistry @ML_Chem]

DeepGCN-FP: An Explainable Transfer Learning Approach to Predict Adduct Ion Formation for Enhanced Metabolite Annotation in Spatial Metabolomics #machinelearning #compchem https://t.co/ZcGYNAxR0P

[Machine Learning in Chemistry @ML_Chem]

Comparative QSAR Study of Aquatic Toxicity Prediction Using Molecular Descriptors and Fingerprints with Machine Learning #machinelearning #compchem https://t.co/d5frBgciRs

[Machine Learning in Chemistry @ML_Chem]

Multiscale Prediction of Thermodynamic Properties of Supercritical Aqueous Sodium Sulfide Using Synchrotron Experiments, Atomistic Simulations, and Artificial Neural Networks #machinelearning #compchem https://t.co/Nde2pjgMd9

[Machine Learning in Chemistry @ML_Chem]

Automated Tariff Classification of Organic Chemicals Using Molecular Fingerprints and Interpretable Structural Features #machinelearning #compchem https://t.co/A1OABEXdcB

[Machine Learning in Chemistry @ML_Chem]

Large-Scale and Systematic Prediction of ADMET Properties through Heterogeneous Network and Kernel-Based Deep Learning #machinelearning #compchem https://t.co/xO1oG2pRuM

[Machine Learning in Chemistry @ML_Chem]

Deep Learning‐Driven Discovery and Engineering of an Efficient PETase for Depolymerization and Detoxification of PET Microplastics Under Physiological Conditions #machinelearning #compchem https://t.co/fbCb0EoDcs