Bridging the gap between rule-based expert systems and machine learning in computer-aided retrosynthetic design
- Daniel Probst
- Anastasia Sveshnikova
- et al.
- 2022
- ACS Fall 2022
Publications
32 results at ACS Fall 2022
Scalable error mitigation for noisy quantum circuits produces competitive expectation values
- Youngseok Kim
- Chris Wood
- et al.
- 2022
- ACS Fall 2022
Accelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)
- Matteo Manica
- Joris Cadow
- et al.
- 2022
- ACS Fall 2022
Augmented disconnection aware retrosynthesis to facilitate user interaction
- Amol Thakkar
- Andrea Antonia Byekwaso
- et al.
- 2022
- ACS Fall 2022
Combining physics-based modeling and graph neural networks for drug discovery
- 2022
- ACS Fall 2022
Studying the physics of carbon dioxide storage at microscopic scale with simulations and experiments
- Matheus Esteves Ferreira
- Jaione Tirapu Azpiroz
- et al.
- 2022
- ACS Fall 2022
Organocatalytic depolymerization and upcycling of waste plastic as a facile route to materials discovery
- 2022
- ACS Fall 2022
Continuous flow polymerization as a platform to accelerate materials discovery
- 2022
- ACS Fall 2022
Quantum computing study of industrially relevant problems: Reactions on surfaces
- Tanvi Gujarati
- Mario Motta
- et al.
- 2022
- ACS Fall 2022
Regression transformer: Concurrent property prediction and conditional molecular generation
- 2022
- ACS Fall 2022