Chemical Space Analysis and Property Prediction for Carbon Capture Amine molecules
- James Mcdonagh
- Stamatia Zavitsanou
- et al.
- 2024
- Digital Discovery
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9 results at 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
Chemical representation learning for toxicity prediction
- Jannis Born
- Greta Markert
- et al.
- 2023
- Digital Discovery
Enhancing diversity in language based models for single-step retrosynthesis
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2023
- Digital Discovery
Reaction classification and yield prediction using the differential reaction fingerprint DRFP
- Daniel Probst
- Philippe Schwaller
- et al.
- 2022
- Digital Discovery