mat_mol_ml_papers

Deciphering Antifungal Drug Resistance in Pneumocystis jirovecii DHFR with Molecular Dynamics and Machine Learning dx.doi.org/10.1021/acs.jc…

Electronic and thermal transport in novel carbon-based bilayer with tetragonal rings: a combined study from first-principles and machine learning approach pubs.rsc.org/en/Content/Art…

Epistemic fragmentation poses a threat to the governance of online targeting nature.com/articles/s4225…

Phenomenological Constraints on the Transport Properties of QCD Matter with Data-Driven Model Averaging link.aps.org/doi/10.1103/Ph…

Relevance in the Renormalization Group and in Information Theory link.aps.org/doi/10.1103/Ph…

Combining machine learning and nanopore construction creates an artificial intelligence nanopore for coronavirus detection nature.com/articles/s4146…

First-principles prediction of electronic transport in fabricated semiconductor heterostructures via physics-aware machine learning nature.com/articles/s4152…

Phase field study on the performance of artificial synapse device based on the motion of domain wall in ferroelectric thin films aip.scitation.org/doi/10.1063/5.…

Spatial Modeling of Daily PM2.5, NO2, and CO Concentrations Measured by a Low-Cost Sensor Network: Comparison of Linear, Machine Learning, and Hybrid Land Use Models dx.doi.org/10.1021/acs.es…

GemNet: Universal Directional Graph Neural Networks for Molecules. arxiv.org/abs/2106.08903

Implementation of Quantum Machine Learning for Electronic Structure Calculations of Periodic Systems on Quantum Computing Devices dx.doi.org/10.1021/acs.jc…

Cluster-based network modeling--From snapshots to complex dynamical systems advances.sciencemag.org/cgi/content/sh…

Toward the use of neural networks for influenza prediction at multiple spatial resolutions advances.sciencemag.org/cgi/content/sh…

Unsupervised Learning of Non-Hermitian Topological Phases link.aps.org/doi/10.1103/Ph…

Automated detection of cervical ossification of the posterior longitudinal ligament in plain lateral radiographs of the cervical spine using a convolutional neural network nature.com/articles/s4159…

Physically-motivated Recursively Embedded Atom Neural Networks: Incorporating Local Completeness and Nonlocality. arxiv.org/abs/2106.08245

Machine learning unveils composition-property relationships in chalcogenide glasses. arxiv.org/abs/2106.07749

Superhydrophobic Polymer Topography Design Assisted by Machine Learning Algorithms dx.doi.org/10.1021/acsami…

Fast Prediction of Distances Between Synthetic Routes with Deep Learning chemrxiv.org/articles/prepr…

Chembot: A Machine Learning Approach to Selective Configuration Interaction dx.doi.org/10.1021/acs.jc…