Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning
- Alessandra Toniato
- Jan Unsleber
- et al.
- 2023
- MRS Spring Meeting 2023
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
Data-Driven Reaction Template Fingerprints
- Anubhab Chakraborty
- Amol Thakkar
- et al.
- 2023
- ACS Spring 2023
Increasing the adoption of machine learning technologies by chemists with graphical and programmatic interfaces
- 2023
- ACS Spring 2023
Standardization of chemical compounds using language modeling
- Miruna Cretu
- Alessandra Toniato
- et al.
- 2023
- ACS Spring 2023
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
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
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
Projects
AI for scientific discovery
Creating the AI-enabled lab for a new era of reproducible and collaborative experimentation
Blog posts
Thieme trains IBM RXN for Chemistry with high-quality data
NewsAlain Vaucher, Fiona Shortt de Hernandez, Sascha Hausberg, and Teodoro Laino6 minute read
Top collaborators
TL
Teodoro Laino
Distinguished RSM, Manager
AT
Amol Thakkar
Research Scientist
MM
Matteo Manica
Senior Research Scientist
MC
Miruna Cretu
Research Scientist - Fixed term