MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network
- Akihiro Kishimoto
- Hiroshi Kajino
- et al.
- 2023
- NeurIPS 2023
Workshop paper
Publications
622 results for Accelerated Discovery
Machine learning derived sub-seasonal to seasonal extremes
- Daniel Salles Civitarese
- Bianca Zadrozny
- 2023
- NeurIPS 2023
Workshop paperA Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
- Eduardo Almeida Soares
- Flaviu Cipcigan
- et al.
- 2023
- NeurIPS 2023
Workshop paperUsing Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
- Amol Thakkar
- Andrea Giovannini
- et al.
- 2023
- NeurIPS 2023
Workshop paperLanguage models in molecular discovery
- Nikita Janakarajan
- Tim Erdmann
- et al.
- 2023
- NeurIPS 2023
Workshop paperQuantum Theory and Application of Contextual Optimal Transport
- 2023
- NeurIPS 2023
Workshop paperCoarse-graining via reparametrization avoids force matching and back-mapping
- Nima Dehmamy
- Csaba Both
- et al.
- 2023
- NeurIPS 2023
Workshop paperSymbolic Learning for Material Discovery
- Daniel Cunnington
- Flaviu Cipcigan
- et al.
- 2023
- NeurIPS 2023
Workshop paperLearning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- 2023
- NeurIPS 2023
Workshop paperUnderstanding Mode Connectivity via Parameter Space Symmetry
- Bo Zhao
- Nima Dehmamy
- et al.
- 2023
- NeurIPS 2023
Workshop paper