Publications

550 results for Accelerated Discovery

Coarse-graining via reparametrization avoids force matching and back-mapping
- - Nima Dehmamy
  - Csaba Both
  - et al.
- 2023
- NeurIPS 2023
Language models in molecular discovery
- - Nikita Janakarajan
  - Tim Erdmann
  - 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
Capturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
- - Eduardo Almeida Soares
  - Vidushi Sharma
  - 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
Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- - Marvin Alberts
  - Federico Zipoli
  - 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
Machine learning derived sub-seasonal to seasonal extremes
- - Daniel Salles Civitarese
  - Bianca Zadrozny
- 2023
- NeurIPS 2023
Understanding Mode Connectivity via Parameter Space Symmetry
- - Bo Zhao
  - Nima Dehmamy
  - et al.
- 2023
- NeurIPS 2023
Representation Learning for Person or Entity-centric Knowledge Graphs: an application in Healthcare
- - Christos Theodoropoulos
  - Natasha Mulligan
  - et al.
- 2023
- K-CAP 2023