Publications

523 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
Using Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
- - Amol Thakkar
  - Andrea Giovannini
  - et al.
- 2023
- NeurIPS 2023
Language models in molecular discovery
- - Nikita Janakarajan
  - Tim Erdmann
  - et al.
- 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
Quantum Theory and Application of Contextual Optimal Transport
- - Nicola Mariella
  - Jannis Born
  - 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
Feature Importance Random Search for Hyperparameter Optimization of Data-Consistent Model Inversion
- - Stephen Obonyo
  - Isaiah Onando Mulang’
  - et al.
- 2023
- NeurIPS 2023
Understanding Mode Connectivity via Parameter Space Symmetry
- - Bo Zhao
  - Nima Dehmamy
  - 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