Bridging the gap between rule-based expert systems and machine learning in computer-aided retrosynthetic design
- Daniel Probst
- Anastasia Sveshnikova
- et al.
- 2022
- ACS Fall 2022
Conference paper
Publications
635 results for Accelerated Discovery
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
Conference paperAugmented disconnection aware retrosynthesis to facilitate user interaction
- Amol Thakkar
- Andrea Antonia Byekwaso
- et al.
- 2022
- ACS Fall 2022
Conference paperDeep learning assisted Suzuki cross coupling catalyst design
- Oliver Schilter
- Federico Zipoli
- et al.
- 2022
- ACS Fall 2022
Conference paperLarge scale density estimation with polynomial expansions and Johnson-Lindenstrauss transformations
- Aleksandros Sobczyk
- Teodoro Laino
- et al.
- 2022
- ACS Fall 2022
PosterGuiding multistep retrosynthesis planning with continuous pathway representations
- Jannis Born
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
PosterTowards an Approximation-Aware Computational Workflow Framework for Accelerating Large-Scale Discovery Tasks
- Michael A. Johnston
- Vassils Vassiliadis
- 2022
- ApPLIED 2022
Workshop paperFast, Transparent, and High-Fidelity Memoization Cache-Keys for Computational Workflows
- 2022
- SCC 2022
Conference paperIdentification of Enzymatic Active Sites with Unsupervised Language Modeling
- Matteo Manica
- Loic Kwate Dassi
- et al.
- 2022
- ISGC 2022
Conference paperLearning from literature-extracted synthesis actions for organic synthesis
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2022
- AMLD EPFL 2022
Invited talk