Improved Self-supervised Molecular Representation Learning using Persistent Homology
- Yuankai Luo
- Lei Shi
- et al.
- 2023
- NeurIPS 2023
Conference paper
Publications
3553 results for Materials Discovery
Language models in molecular discovery
- Nikita Janakarajan
- Tim Erdmann
- et al.
- 2023
- NeurIPS 2023
Workshop paperMHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network
- Akihiro Kishimoto
- Hiroshi Kajino
- et al.
- 2023
- NeurIPS 2023
Workshop paperCharacterizing pre-trained and task-adapted molecular representations
- Celia Cintas
- Payel Das
- et al.
- 2023
- NeurIPS 2023
Workshop paperCoarse-graining via reparametrization avoids force matching and back-mapping
- Nima Dehmamy
- Csaba Both
- et al.
- 2023
- NeurIPS 2023
Workshop paperCapturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
- Eduardo Almeida Soares
- Vidushi Sharma
- et al.
- 2023
- NeurIPS 2023
Workshop paperDiscovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
- Flaviu Cipcigan
- Jonathan Booth
- et al.
- 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 paperLearning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- 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 paper