Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
- Oliver Schilter
- Daniel Pacheco Gutierrez
- et al.
- 2024
- Chemical Science
Publications
15 results at Chemical Science
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure
- Mario Motta
- Kevin J. Sung
- et al.
- 2023
- Chemical Science
The rise of automated curiosity-driven discoveries in chemistry
- Latimah Bustillo
- Teodoro Laino
- et al.
- 2023
- Chemical Science
Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
- Mario Motta
- Gavin O. Jones
- et al.
- 2023
- Chemical Science
Predicting enzymatic reactions with a molecular transformer
- David Kreutter
- Philippe Schwaller
- et al.
- 2021
- Chemical Science
Quantum algorithm for alchemical optimization in material design
- Panagiotis Kl. Barkoutsos
- Fotios Gkritsis
- et al.
- 2021
- Chemical Science
Prediction of drug metabolites using neural machine translation
- Eleni E. Litsa
- Payel Das
- et al.
- 2020
- Chemical Science
Hardware efficient quantum algorithms for vibrational structure calculations
- Pauline J. Ollitrault
- Alberto Baiardi
- et al.
- 2020
- Chemical Science
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
Molecular mechanism of phosphoinositides' specificity for the inwardly rectifying potassium channel Kir2.2
- Xuan Yu Meng
- Seung-Gu Kang
- et al.
- 2018
- Chemical Science