Using Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
- Amol Thakkar
- Andrea Giovannini
- et al.
- 2023
- NeurIPS 2023
Workshop paper
Publications
635 results for Accelerated Discovery
A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
- Eduardo Almeida Soares
- Flaviu Cipcigan
- et al.
- 2023
- NeurIPS 2023
Workshop paperFeature Importance Random Search for Hyperparameter Optimization of Data-Consistent Model Inversion
- Stephen Obonyo
- Isaiah Onando Mulang’
- et al.
- 2023
- NeurIPS 2023
Workshop paperLanguage models in molecular discovery
- Nikita Janakarajan
- Tim Erdmann
- et al.
- 2023
- NeurIPS 2023
Workshop paperUnveiling the Secrets of 1H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
- Oliver Schilter
- Marvin Alberts
- 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 paperDiscovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
- Flaviu Cipcigan
- Jonathan Booth
- et al.
- 2023
- NeurIPS 2023
Workshop paperSymbolic Learning for Material Discovery
- Daniel Cunnington
- Flaviu Cipcigan
- 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 paperQuantum Theory and Application of Contextual Optimal Transport
- 2023
- NeurIPS 2023
Workshop paper