AI powered, automated discovery of polymer membranes for carbon capture
- Ronaldo Giro
- Hsianghan Hsu
- et al.
- 2023
- npj Computational Materials
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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- Materials Discovery
3421 results for Materials Discovery
Unbiasing Retrosynthesis Language Models with Disconnection Prompts
- Amol Thakkar
- Alain Vaucher
- et al.
- 2023
- ACS Central Science
Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language
- Nathaniel H. Park
- Matteo Manica
- et al.
- 2023
- Nature Communications
Accelerating material design with the generative toolkit for scientific discovery
- Matteo Manica
- Jannis Born
- et al.
- 2023
- npj Computational Materials
Regression Transformer enables concurrent sequence regression and generation for molecular language modelling
- Jannis Born
- Matteo Manica
- 2023
- Nature Machine Intelligence
Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints
- Shigeki Gocho
- Hajime Nakamura
- et al.
- 2023
- npj Computational Materials
Crown Nanopores in Graphene for CO2Capture and Filtration
- Binquan Luan
- Bruce Elmegreen
- et al.
- 2022
- ACS Nano
Optimizing molecules using efficient queries from property evaluations
- Samuel C. Hoffman
- Vijil Chenthamarakshan
- et al.
- 2021
- Nature Machine Intelligence
High accuracy capillary network representation in digital rock reveals permeability scaling functions
- Rodrigo F. Neumann
- Mariane Barsi-Andreeta
- et al.
- 2021
- Scientific Reports
Inferring experimental procedures from text-based representations of chemical reactions
- Alain C. Vaucher
- Philippe Schwaller
- et al.
- 2021
- Nature Communications