Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow
- Francesco Bosia
- Peikun Zheng
- et al.
- 2023
- Journal of Chemical Physics
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36 results for Alain Vaucher
Disconnection Aware Steering of Retrosynthesis Transformer to Facilitate Materials Design
- Amol Thakkar
- Andrea Antonia Byekwaso
- et al.
- 2022
- MRS Fall Meeting 2022
Data-driven Reaction Template Fingerprints
- Anubhab Chakraborty
- Amol Thakkar
- et al.
- 2022
- ChemRxiv
Deep learning assisted Suzuki cross coupling catalyst design
- Oliver Schilter
- Federico Zipoli
- 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 high-quality, humanly curated data with language models: the dawn of on-demand machine learning models for digital chemistry
- Alain Vaucher
- Fiona Shortt de Hernandez
- et al.
- 2022
- ACS Fall 2022
Guiding multistep retrosynthesis planning with continuous pathway representations
- Jannis Born
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
Learning from literature-extracted synthesis actions for organic synthesis
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2022
- AMLD EPFL 2022
Human-in-the-loop for a Disconnection Aware Retrosynthesis
- Andrea Antonia Byekwaso
- Alain Vaucher
- et al.
- 2022
- ACS Spring 2022
Machine intelligence for chemical reaction space
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2022
- WIREs Computational Molecular Science