Publications

1450 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
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
Machine-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
Cost-Sensitive Bayesian Active Molecular Design with Auxiliary Properties
- - Elliot Nelson
  - Dmitry Zubarev
- 2023
- MRS Spring Meeting 2023
Growing Strings in a Chemical Reaction Space for Searching Retrosynthesis Pathways
- - Federico Zipoli
  - Carlo Baldassari
  - et al.
- 2023
- MRS Spring Meeting 2023
Regression Transformer enables concurrent sequence regression and generation for molecular language modelling
- - Jannis Born
  - Matteo Manica
- 2023
- Nature Machine Intelligence
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