Augmented disconnection aware retrosynthesis to facilitate user interaction
- Amol Thakkar
- Andrea Antonia Byekwaso
- et al.
- 2022
- ACS Fall 2022
Publications
3494 results for Materials Discovery
Continuous flow polymerization as a platform to accelerate materials discovery
- 2022
- ACS Fall 2022
Deep learning assisted Suzuki cross coupling catalyst design
- Oliver Schilter
- Federico Zipoli
- et al.
- 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
Effect of Partial Charges on the Data-Driven Analytics of CO2 Adsorption Metrics
- Breanndan O'Conchuir
- Binquan Luan
- et al.
- 2022
- ACS Fall 2022
Attempting Activity Modulation by Graph-based Small-Molecule Generative Modeling: Analysis on Training and Seed Bias and Implication of AI-driven Drug Discovery
- Seung Gu Kang
- 2022
- ACS Fall 2022
Identification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
MPEGO: A toolkit for multi-level performance evaluation of generative models for material discovery domains
- Girmaw Abebe Tadesse
- Jannis Born
- et al.
- 2022
- KDD 2022
Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII
- Alberto Toffano
- John Russo
- et al.
- 2022
- The Journal of Chemical Physics
Chemical space analysis and property prediction for carbon capture amine molecules
- James McDonagh
- Stamatia Zavitsanou
- et al.
- 2022
- ChemRxiv