Capturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
- 2023
- NeurIPS 2023
Publications
562 results for Accelerated Discovery
Understanding Mode Connectivity via Parameter Space Symmetry
- Bo Zhao
- Nima Dehmamy
- et al.
- 2023
- NeurIPS 2023
A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
- Eduardo Almeida Soares
- Flaviu Cipcigan
- et al.
- 2023
- NeurIPS 2023
Unveiling the Secrets of 1H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
- Oliver Schilter
- Marvin Alberts
- et al.
- 2023
- NeurIPS 2023
Language models in molecular discovery
- Nikita Janakarajan
- Tim Erdmann
- et al.
- 2023
- NeurIPS 2023
Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
- Flaviu Cipcigan
- Jonathan Booth
- et al.
- 2023
- NeurIPS 2023
Symbolic Learning for Material Discovery
- Daniel Cunnington
- Flaviu Cipcigan
- et al.
- 2023
- NeurIPS 2023
Quantum Theory and Application of Contextual Optimal Transport
- 2023
- NeurIPS 2023
Coarse-graining via reparametrization avoids force matching and back-mapping
- Nima Dehmamy
- Csaba Both
- et al.
- 2023
- NeurIPS 2023
Beyond Chemical Language: A Multimodal Approach to Enhance Molecular Property Prediction
- 2023
- NeurIPS 2023