Publications

511 results for Accelerated Discovery

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
Guiding multistep retrosynthesis planning with continuous pathway representations
- - Jannis Born
  - Matteo Manica
  - et al.
- 2022
- ACS Fall 2022
Large scale density estimation with polynomial expansions and Johnson-Lindenstrauss transformations
- - Aleksandros Sobczyk
  - Teodoro Laino
  - et al.
- 2022
- ACS Fall 2022
Towards an Approximation-Aware Computational Workflow Framework for Accelerating Large-Scale Discovery Tasks
- - Michael A. Johnston
  - Vassils Vassiliadis
- 2022
- ApPLIED 2022
Fast, Transparent, and High-Fidelity Memoization Cache-Keys for Computational Workflows
- - Vassilis Vassiliadis
  - Michael A. Johnston
  - et al.
- 2022
- SCC 2022
Identification of Enzymatic Active Sites with Unsupervised Language Modeling
- - Matteo Manica
  - Loic Kwate Dassi
  - et al.
- 2022
- ISGC 2022
Learning from literature-extracted synthesis actions for organic synthesis
- - Alain Vaucher
  - Philippe Schwaller
  - et al.
- 2022
- AMLD EPFL 2022
Molecular transformer-aided biocatalysed synthesis planning
- - Daniel Probst
  - Matteo Manica
  - et al.
- 2022
- ACS Spring 2022
Human-in-the-loop for a Disconnection Aware Retrosynthesis
- - Andrea Antonia Byekwaso
  - Alain Vaucher
  - et al.
- 2022
- ACS Spring 2022
Identification of enzymatic active sites with unsupervised language modelling
- - Loic Kwate Dassi
  - Matteo Manica
  - et al.
- 2022
- ACS Spring 2022