Chemistry | Machine Learning Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models. November 30, 2023
Chemistry | Materials Science | Physics Scaling deep learning for materials discovery. November 29, 2023
Chemistry | Machine Learning | Quantum Mechanics Modelling local and general quantum mechanical properties with attention-based pooling. November 29, 2023
Chemistry | Materials Science Go with the flow: deep learning methods for autonomous viscosity estimations. November 28, 2023
Chemistry | Toxicology deepFPlearn +: Enhancing Toxicity Prediction Across the Chemical Universe Using Graph Neural Networks. November 27, 2023
Biochemistry | Chemistry | Life Sciences An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification. November 24, 2023
Chemistry YoDe-Segmentation: automated noise-free retrieval of molecular structures from scientific publications. November 21, 2023
Astrogeology | Chemistry | Planetary Science Comprehensive mapping of lunar surface chemistry by adding Chang’e-5 samples with deep learning. November 21, 2023
Chemistry | Materials Science Machine-Learning-Driven G-Quartet-Based Circularly Polarized Luminescence Materials. November 20, 2023
Chemistry | Pharmacology Variational autoencoder-based chemical latent space for large molecular structures with 3D complexity. November 17, 2023
Chemistry | Computational Chemistry | Materials Science Deep learning workflow for the inverse design of molecules with specific optoelectronic properties. November 17, 2023