Characterizing pre-trained and task-adapted molecular representations
- Celia Cintas
- Payel Das
- et al.
- 2023
- NeurIPS 2023
Publications
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- Materials Discovery
3479 results for Materials Discovery
Language models in molecular discovery
- 2023
- NeurIPS 2023
A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
- 2023
- NeurIPS 2023
Coarse-graining via reparametrization avoids force matching and back-mapping
- Nima Dehmamy
- Csaba Both
- et al.
- 2023
- NeurIPS 2023
MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network
- Akihiro Kishimoto
- Hiroshi Kajino
- et al.
- 2023
- NeurIPS 2023
Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- 2023
- NeurIPS 2023
Using Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
- Amol Thakkar
- Andrea Giovannini
- et al.
- 2023
- NeurIPS 2023
Capturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
- 2023
- NeurIPS 2023
Ferroelectric Hafnia Superlattices for Bio-Inspired Computing
- Laura Bégon-Lours
- Elisabetta Morabito
- et al.
- 2023
- MRS Fall Meeting 2023
Pre-Treatment Methods for Machine Learning in Finer UV Spectrum Inference
- 2023
- MRS Fall Meeting 2023