Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning
- Alessandra Toniato
- Jan Unsleber
- et al.
- 2023
- MRS Spring Meeting 2023
Talk
Publications
1651 results for Machine Learning
Cost-Sensitive Bayesian Active Molecular Design with Auxiliary Properties
- Elliot Nelson
- Dmitry Zubarev
- 2023
- MRS Spring Meeting 2023
TalkGrowing Strings in a Chemical Reaction Space for Searching Retrosynthesis Pathways
- 2023
- MRS Spring Meeting 2023
TalkRegression Transformer enables concurrent sequence regression and generation for molecular language modelling
- Jannis Born
- Matteo Manica
- 2023
- Nature Machine Intelligence
PaperChemical representation learning for toxicity prediction
- Jannis Born
- Greta Markert
- et al.
- 2023
- Digital Discovery
PaperSurrogate 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
TalkData-Driven Reaction Template Fingerprints
- Anubhab Chakraborty
- Amol Thakkar
- et al.
- 2023
- ACS Spring 2023
Talk