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- et al.
- 2020
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Publications
3555 results for Materials Discovery
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
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- et al.
- 2020
- Journal of Chemical Physics
ReviewNano-Material Configuration Design with Deep Surrogate Langevin Dynamics
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- Youssef Mroueh
- et al.
- 2020
- ICLR 2020
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- Arzucan Özgür
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- 2020
- Drug Discovery Today
ReviewPredicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
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- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
PaperMulti-label patent categorization with non-local attention-based graph convolutional network
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- Meng Jiang
- et al.
- 2020
- AAAI 2020
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- Aris Marcolongo
- et al.
- 2020
- Journal of Materials Chemistry A
PaperMolecular Hypergraph Grammar with Its Application to Molecular Optimization
- Hiroshi Kajino
- 2019
- ICML 2019
Conference paperAccelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
- Flaviu Cipcigan
- Anna Paola Carrieri
- et al.
- 2018
- Journal of Chemical Physics
PaperCMP Challenges for Advanced Technology Nodes
- John H Zhang
- Haigou Huang
- et al.
- 2017
- MRS Advances
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