Cost-Sensitive Bayesian Active Molecular Design with Auxiliary Properties
- Elliot Nelson
- Dmitry Zubarev
- 2023
- MRS Spring Meeting 2023
Talk
Publications
1671 results for Machine Learning
Unifying Molecular and Textual Representations via Multi-task Language Modelling
- Dimitrios Christofidellis
- Giorgio Giannone
- et al.
- 2023
- MRS Spring Meeting 2023
TalkMachine-Learning Potentials for Molecular Dynamics Simulations of CO2 Chemisorption and Diffusion in Mg-MOF-74
- Binquan Luan
- Bowen Zheng
- et al.
- 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 talkStandardization of chemical compounds using language modeling
- Miruna Cretu
- Alessandra Toniato
- 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
Talk