Chemical representation learning for toxicity prediction
- Jannis Born
- Greta Markert
- et al.
- 2023
- Digital Discovery
Paper
Publications
1677 results for Machine Learning
Surrogate models for the synthesis of colloidal sol-gel materials
- Tim Erdmann
- Jason Chen
- et al.
- 2023
- ACS Spring 2023
TalkMDLab: AI frameworks for Carbon Capture and Battery Materials
- Bruce Elmegreen
- Hendrik Hamann
- et al.
- 2023
- ICR 2023
PosterIncreasing the adoption of machine learning technologies by chemists with graphical and programmatic interfaces
- Alain Vaucher
- Matteo Manica
- et al.
- 2023
- ACS Spring 2023
Invited talkNeuTE - Neural Template Extraction
- Amol Thakkar
- Teodoro Laino
- 2023
- ACS Spring 2023
TalkEnzyme optimization via a generative language modeling-based evolutionary algorithm
- Yves Gaetan Nana Teukam
- Francesca Grisoni
- et al.
- 2023
- ACS Spring 2023
TalkStandardization of chemical compounds using language modeling
- Miruna Cretu
- Alessandra Toniato
- et al.
- 2023
- ACS Spring 2023
TalkUnifying Molecular and Textual Representations via Multi-task Language Modelling
- Dimitrios Christofidellis
- Giorgio Giannone
- et al.
- 2023
- ACS Spring 2023
TalkGrowing strings in a chemical reaction space for searching retrosynthesis pathways
- Carlo Baldassari
- Jannis Born
- et al.
- 2023
- ACS Spring 2023
TalkData-Driven Reaction Template Fingerprints
- Anubhab Chakraborty
- Amol Thakkar
- et al.
- 2023
- ACS Spring 2023
Talk