Machine intelligence for chemical reaction space
- 2022
- WIREs Computational Molecular Science
Bio
Alain Vaucher joined IBM Research – Zurich in 2019 as a Research Staff Member in the Cognitive Computing & Industry Solutions department. Before joining IBM he worked for BenevolentAI in London as a Machine Learning Researcher, using Artificial Intelligence for Drug Discovery.
He obtained his PhD in Theoretical Chemistry from ETH Zurich, his thesis entitled “Interactive Control of Quantum Mechanical Calculations in Chemistry”. He also holds a bachelor's and master's degree, both awarded with distinction, in Chemistry from ETH Zurich.
Alain's full publication record is available on Google Scholar.
Publications
Grand challenges on accelerating discovery in catalysis
- 2022
- Catalysis Today
Inferring experimental procedures from text-based representations of chemical reactions
- 2021
- Nature Communications
Prediction of chemical reaction yields using deep learning
- 2021
- Machine Learning: Science and Tech.
Mapping the space of chemical reactions using attention-based neural networks
- 2021
- Nature Machine Intelligence
Neural machine translation for conditional generation of novel procedures
- 2021
- HICSS 2021
Automated extraction of chemical synthesis actions from experimental procedures
- 2020
- Nature Communications
Projects
AI for scientific discovery
Creating the AI-enabled lab for a new era of reproducible and collaborative experimentation
- Hybrid Cloud Platform
- Machine Learning
- Materials Discovery
- Accelerated Discovery
- Foundation Models
Blog posts
Top collaborators
TL
Teodoro Laino
Distinguished RSM, Manager
AT
Amol Thakkar
Research Scientist
MM
Matteo Manica
Senior Research Scientist in Accelerated Discovery
MC
Miruna Cretu
Research Scientist - Fixed term