Chemical Space Analysis and Property Prediction for Carbon Capture Amine molecules
- James Mcdonagh
- Stamatia Zavitsanou
- et al.
- 2024
- Digital Discovery
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12 results at 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
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
Activity recognition in scientific experimentation using multimodal visual encoding
- Gianmarco Gabrieli
- Irina Espejo Morales
- 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
Chemical representation learning for toxicity prediction
- Jannis Born
- Greta Markert
- et al.
- 2023
- Digital Discovery