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
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34 results for Alain Vaucher
Data-Driven Reaction Template Fingerprints
- Anubhab Chakraborty
- Amol Thakkar
- et al.
- 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
Guiding multistep retrosynthesis planning with continuous pathway representations
- Jannis Born
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- 2023
- NeurIPS 2023
Unveiling the Secrets of 1H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
- Oliver Schilter
- Marvin Alberts
- et al.
- 2023
- NeurIPS 2023
Unbiasing Retrosynthesis Language Models with Disconnection Prompts
- Amol Thakkar
- Alain Vaucher
- et al.
- 2023
- ACS Central Science
Inferring experimental procedures from text-based representations of chemical reactions
- Alain C. Vaucher
- Philippe Schwaller
- et al.
- 2021
- Nature Communications
Automated extraction of chemical synthesis actions from experimental procedures
- Alain C. Vaucher
- Federico Zipoli
- et al.
- 2020
- Nature Communications