Publications

13 results at Digital Discovery

Activity Recognition in Scientific Experimentation using Multimodal Visual Encoding
- - Gianmarco Gabrieli
  - Irina Espejo Morales
  - et al.
- 2024
- Digital Discovery
Chemical Space Analysis and Property Prediction for Carbon Capture Amine molecules
- - James Mcdonagh
  - Stamatia Zavitsanou
  - et al.
- 2024
- Digital Discovery
Chemical space analysis and property prediction for carbon capture solvent molecules
- - James L. McDonagh
  - Stamatia Zavitsanou
  - et al.
- 2024
- Digital Discovery
Discovery of novel reticular materials for carbon dioxide capture using GFlowNets
- - Flaviu Cipcigan
  - Jonathan Booth
  - et al.
- 2024
- Digital Discovery
Activity recognition in scientific experimentation using multimodal visual encoding
- - Gianmarco Gabrieli
  - Irina Espejo Morales
  - et al.
- 2024
- Digital Discovery
Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)
- - Maximilian P. Niroomand
  - Luke Dicks
  - et al.
- 2024
- Digital Discovery
Understanding and improving zeroth-order optimization methods on AI-driven molecule optimization
- - Elvin Lo
  - Pin-Yu Chen
- 2023
- Digital Discovery
Evaluating the roughness of structure-property relationships using pretrained molecular representations
- - David E. Graff
  - Edward O. Pyzer-Knapp
  - et al.
- 2023
- Digital Discovery
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
- - Alessandra Toniato
  - Jan P. Unsleber
  - et al.
- 2023
- Digital Discovery
Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions
- - Oliver Schilter
  - Alain Vaucher
  - et al.
- 2023
- Digital Discovery