Publications

518 results for Accelerated Discovery

Improved Self-supervised Molecular Representation Learning using Persistent Homology
- - Yuankai Luo
  - Lei Shi
  - et al.
- 2023
- NeurIPS 2023
Leveraging Locality and Robustness to Achieve Massively Scalable Gaussian Process Regression
- - Robert Alison
  - Anthony Stephenson
  - 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
Language models in molecular discovery
- - Nikita Janakarajan
  - Tim Erdmann
  - 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
Understanding Mode Connectivity via Parameter Space Symmetry
- - Bo Zhao
  - Nima Dehmamy
  - et al.
- 2023
- NeurIPS 2023
Feature Importance Random Search for Hyperparameter Optimization of Data-Consistent Model Inversion
- - Stephen Obonyo
  - Isaiah Onando Mulang’
  - 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
Unveiling the Secrets of ¹H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
- - Oliver Schilter
  - Marvin Alberts
  - et al.
- 2023
- NeurIPS 2023
Beyond Chemical Language: A Multimodal Approach to Enhance Molecular Property Prediction
- 2023
- NeurIPS 2023