Showing 1–20 of 46 results
/ Date/ Name
Dec 12, 20223DSC - A New Dataset of Superconductors Including Crystal StructuresOct 27, 2020Scientific intuition inspired by machine learning generated hypothesesMay 31, 2019Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representationJun 30, 2024Discovering one molecule out of a million: inverse design of molecular hole transporting semiconductors tailored for perovskite solar cellsJun 3, 2023Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AINov 28, 2025A self-driving lab for solution-processed electrochromic thin filmsNov 23, 2022MEGAN: Multi-Explanation Graph Attention NetworkMar 7, 2025opXRD: Open Experimental Powder X-ray Diffraction DatabaseJan 31, 2025Temperature-Annealed Boltzmann GeneratorsFeb 27, 2023Connectivity Optimized Nested Graph Networks for Crystal StructuresOct 21, 2025Learning Boltzmann Generators via Constrained Mass TransportAug 30, 2019The influence of impurities on the charge carrier mobility of small molecule organic semiconductorsMar 7, 2021Implementing graph neural networks with TensorFlow-KerasMay 13, 2023An integrated system built for small-molecule semiconductors via high-throughput approachesNov 30, 2024PAL -- Parallel active learning for machine-learned potentialsFeb 2, 2024Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular RepresentationsJan 21, 2026Graph Recognition via Subgraph PredictionNov 27, 2025Generative Models for Crystalline MaterialsOct 14, 2022Graph neural networks to learn joint representations of disjoint molecular graphsSep 25, 2019Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space