Publications

1505 results for Machine Learning

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