Cambridge Structural Database (CSD)

Papers using Cambridge Structural Database (CSD) (9)

A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation2025 · 6 citesThe BOS-Lig Dataset: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands2026The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States2026ReadMOF: Structure-Free Semantic Embeddings from Systematic MOF Nomenclature for Machine Learning2026Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning2023 · 19 citesAccelerating Material Property Prediction using Generically Complete Isometry Invariants2024 · 9 citesPhysics-informed generative model for drug-like molecule conformers2024 · 6 citesCarbNN: A Novel Active Transfer Learning Neural Network To Build De Novo Metal Organic Frameworks (MOFs) for Carbon Capture2023 · 2 citesMaterial Property Prediction using Graphs based on Generically Complete Isometry Invariants2022 · 1 cites