Large scale density estimation with polynomial expansions and Johnson-Lindenstrauss transformations
- Aleksandros Sobczyk
- Teodoro Laino
- et al.
- 2022
- ACS Fall 2022
Poster
Publications
620 results for Accelerated Discovery
Guiding 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
- Vassilis Vassiliadis
- Michael A. Johnston
- et al.
- 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 talkMolecular transformer-aided biocatalysed synthesis planning
- Daniel Probst
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
PosterHuman-in-the-loop for a Disconnection Aware Retrosynthesis
- Andrea Antonia Byekwaso
- Alain Vaucher
- et al.
- 2022
- ACS Spring 2022
Conference paperIdentification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
Conference paperGrand challenges on accelerating discovery in catalysis
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2022
- Catalysis Today
Paper