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0
2
206
Drug Design and Discovery: The Long Road From Hansch Analysis to Artificial Intelligence #machinelearning #compchem doi.org/10.1002/cmdc.7…
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1
180
JAI: Physically Constrained Prediction of Conformer-Averaged Proton–Proton Coupling Constants in Solution #machinelearning #compchem doi.org/10.26434/chemr…
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1
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152
Discovering formally verified quantum programs with AI #machinelearning #compchem arxiv.org/abs/2611.09822
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6
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Curvature Rebuilt d-Orbital Energy Levels of TM@g-C6N6 Nanotubes for Water-Splitting Enhancement #machinelearning #compchem doi.org/10.1021/acs.jp…
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141
Machine-Learning Dynamics of Redox-Active Materials: Polaron Diffusion on the TiO2(110) Surface #machinelearning #compchem doi.org/10.1021/acsnan…
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1
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183
Fortuitous Cancellation of Competing Effects in the Free Energy of Water Autoionization: Long-Range Electrostatics, System Size, and Nuclear Quantum Effects #machinelearning #compchem arxiv.org/abs/2611.08874
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2
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Accelerating CO2 Biocatalysis through Multimodal AI-Guided Enzyme Prioritization and Spatial Confinement #machinelearning #compchem doi.org/10.1021/acscat…
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219
BFEE3: An AI-Assisted, Feature-Rich, and Streamlined Platform for Absolute Binding Free Energy Calculations #machinelearning #compchem doi.org/10.1021/acs.jc…
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2
5
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Ancestral Sequence Reconstruction as an Emerging Strategy for AI-Integrated Enzyme Engineering #machinelearning #compchem doi.org/10.1021/acscat…
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0
1
150
Applications of Machine Learning-Assisted MALDI-TOF Mass Spectrometry in Clinical Bacterial Analysis: Research Progress and Clinical Translation #machinelearning #compchem doi.org/10.1021/acsome…
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153
Machine learning-assisted prediction of emission energies in radical luminescent materials #machinelearning #compchem doi.org/10.1016/j.ccle…
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1
2
171
Multi-criteria drug ranking for prostate cancer using graph-theoretic descriptors and fuzzy machine learning with MARCOS decision analysis #machinelearning #compchem doi.org/10.1016/j.comp…
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Unveiling the Phase Transformation Mechanism in BN from Large-Scale Machine Learning Molecular Dynamics #machinelearning #compchem doi.org/10.1021/acs.jp…
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283
DeepGCN-FP: An Explainable Transfer Learning Approach to Predict Adduct Ion Formation for Enhanced Metabolite Annotation in Spatial Metabolomics #machinelearning #compchem doi.org/10.1021/acs.an…
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289
Comparative QSAR Study of Aquatic Toxicity Prediction Using Molecular Descriptors and Fingerprints with Machine Learning #machinelearning #compchem doi.org/10.26434/chemr…
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450
Multiscale Prediction of Thermodynamic Properties of Supercritical Aqueous Sodium Sulfide Using Synchrotron Experiments, Atomistic Simulations, and Artificial Neural Networks #machinelearning #compchem doi.org/10.1021/acs.jp…
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Automated Tariff Classification of Organic Chemicals Using Molecular Fingerprints and Interpretable Structural Features #machinelearning #compchem doi.org/10.3390/molecu…
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Large-Scale and Systematic Prediction of ADMET Properties through Heterogeneous Network and Kernel-Based Deep Learning #machinelearning #compchem doi.org/10.1021/acs.jc…
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420
Deep Learning‐Driven Discovery and Engineering of an Efficient PETase for Depolymerization and Detoxification of PET Microplastics Under Physiological Conditions #machinelearning #compchem doi.org/10.1002/advs.7…
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270