Fueling the Digital Chemistry Revolution with Language Models
- Antonio Cardinale
- Alessandro Castrogiovanni
- et al.
- 2023
- Chimia
Paper
Publications
3553 results for Materials Discovery
Standardizing chemical compounds with language models
- Miruna T Cretu
- Alessandra Toniato
- et al.
- 2023
- Machine Learning: Science and Tech.
PaperHarnessing Quantum Computing for Direct Air Capture Materials Discovery
- Marco Antonio Guimaraes Auad Barroca
- Rodrigo Neumann Barros Ferreira
- et al.
- 2023
- Paraty Quantum Information School and Workshop 2023
PosterIntegrating Chemical Language and Physicochemical Features for Enhanced Molecular Property Prediction with Multimodal Language Models
- Eduardo Almeida Soares
- Emilio Ashton Vital Brazil
- et al.
- 2023
- KDD 2023
Workshop paperA process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
- Conor Cleeton
- Felipe Lopes de Oliveira
- et al.
- 2023
- Energy and Environmental Science
PaperAI powered, automated discovery of polymer membranes for carbon capture
- Ronaldo Giro
- Hsianghan Hsu
- et al.
- 2023
- npj Computational Materials
PaperUnifying Molecular and Textual Representations via Multi-task Language Modelling
- Dimitrios Christofidellis
- Giorgio Giannone
- et al.
- 2023
- ICML 2023
Conference paperBiases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies
- Hiroshi Kajino
- Kohei Miyaguchi
- et al.
- 2023
- ICML 2023
Conference paperHierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
- Minghao Guo
- Veronika Thost
- et al.
- 2023
- ICML 2023
Conference paperElectrolyte permeability in plastic ice VII
- Fausto Martelli
- 2023
- Journal of Physical Chemistry B
Paper