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 paper
Publications
1667 results for Machine Learning
Deep learning assisted Suzuki cross coupling catalyst design
- Oliver Schilter
- Federico Zipoli
- et al.
- 2022
- ACS Fall 2022
Conference paperCombining physics-based modeling and graph neural networks for drug discovery
- 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 paperAccelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)
- Matteo Manica
- Joris Cadow
- et al.
- 2022
- ACS Fall 2022
Conference paperRegression transformer: Concurrent property prediction and conditional molecular generation
- 2022
- ACS Fall 2022
Conference paperBridging 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 paperPredicting HLA-peptide complex immunogenicity with molecular dynamics and graph convolutional deep learning
- 2022
- ACS Fall 2022
Invited talkIdentification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
TalkAttempting Activity Modulation by Graph-based Small-Molecule Generative Modeling: Analysis on Training and Seed Bias and Implication of AI-driven Drug Discovery
- Seung Gu Kang
- 2022
- ACS Fall 2022
Talk