Accelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)
- Matteo Manica
- Joris Cadow
- et al.
- 2022
- ACS Fall 2022
Conference paper
Publications
804 results for Life Sciences
Combining 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 paperPredicting HLA-peptide complex immunogenicity with molecular dynamics and graph convolutional deep learning
- 2022
- ACS Fall 2022
Invited talkComparing active site sequence representations for kinase-ligand affinity prediction
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Fall 2022
Invited 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
TalkIdentification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
TalkCASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- 2022
- ACS Fall 2022
TalkGuiding multistep retrosynthesis planning with continuous pathway representations
- Jannis Born
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
PosterA Fully Differentiable Set Autoencoder
- Nikita Janakarajan
- Jannis Born
- et al.
- 2022
- KDD 2022
Conference paper