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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Engineering of Microbial Cell Factories for Flavonoid Production: from Flavanone Platforms to Tailored Derivatives #machinelearning #compchem doi.org/10.1021/acssynbio.6c…
Benchmarking and Experimental Validation of Machine Learning Strategies for Enzyme Engineering #machinelearning #compchem doi.org/10.1021/acs.jcim.6c0…
Cu intercalation and field-driven filament formation in vertically aligned MoS$_2$ memristors #machinelearning #compchem arxiv.org/abs/2610.37152
Comprehensive QM/ML Study of Dislocation Loop Line Segments in {\alpha}-Zr Part I: Loop Core Geometries, Solute Binding, and Transition Barriers #machinelearning #compchem arxiv.org/abs/2610.36619
Learning the Chronology of Materials Discovery for Synthesizability Prediction #machinelearning #compchem arxiv.org/abs/2610.36193
Physical structure as an organizing principle for universal Hamiltonian learning #machinelearning #compchem arxiv.org/abs/2610.36135
diff-soup: GPU-native Differentiable Simulation and Inference for Large-scale Stiff Dynamical Systems #machinelearning #compchem arxiv.org/abs/2610.37333
Physics-Informed Deep Learning Surrogate for Mechanical-Response Prediction and Failure Assessment of High-Performance Polymer Composites #machinelearning #compchem doi.org/10.3390/polym1821267…
A Machine Learning-Enhanced Ligand-Based Workflow Identifies Novel Cryptosporidium parvum Inhibitors #machinelearning #compchem doi.org/10.1021/acsinfecdis.…
Dynamic Site Heterogeneity in Nanoparticle Catalysis from Hierarchical Machine Learning #machinelearning #compchem doi.org/10.1021/jacs.6c12929
Machine Learning-Enabled ZnS/In2O3 Heterojunction Sensors for ppb-Level Room-Temperature Hydrogen Detection #machinelearning #compchem doi.org/10.1021/acssensors.6…
The Complexity and Fuzziness of Conformational Chemistry: Theory and Applications #machinelearning #compchem doi.org/10.3390/molecules312…
Direct Identification and Quantification of Peptide Biomarkers in 20% Human Serum Using a Solid-State Nanopore Platform and Machine Learning #machinelearning #compchem doi.org/10.1021/jacs.6c17884
Machine Learning-Guided Design of Cu-Based Single-Atom Alloy Nanoclusters for Selective CO2 Electroreduction #machinelearning #compchem doi.org/10.26434/chemrxiv.15…
A Split-Architecture Machine Learning Model for Scalable HOMO–LUMO Gap Prediction: rCEG #machinelearning #compchem doi.org/10.1021/acsomega.6c0…
Redefining Photosensitizers Functionality Through Consensus‐Assisted Integration of Orthogonal Antibacterial Mechanisms #machinelearning #compchem doi.org/10.1002/anie.2546246
Is characterization worth the cost in data-driven catalyst discovery? #machinelearning #compchem doi.org/10.26434/chemrxiv.15…
From Cheating to Coaching: How Chemistry Syllabi Frame Academic Integrity in the Age of Generative AI #machinelearning #compchem doi.org/10.1021/acs.jchemed.…
C-MAGE: Automated Extraction and Organization Engine for Molecular Representations in Chemical Documents #machinelearning #compchem doi.org/10.1021/acs.jcim.6c0…
Robust Stitching Interface and Deep Learning Empowered Hydrogel Human‐Machine Interface #machinelearning #compchem doi.org/10.1002/advs.77052
