AccFG: Accurate Functional Group Extraction and Molecular Structure Comparison
- Xuan Liu
- Sarathkrishna Swaminathan
- et al.
- 2025
- J. Chem. Inf. Model.
Publications
15 results for Dmitry Yu. Zubarev
An open-source family of large encoder-decoder foundation models for chemistry
- Eduardo Soares
- Emilio Vital Brazil
- et al.
- 2025
- Communications Chemistry
Causality-driven feature selection and domain adaptation for enhancing chemical foundation models in downstream tasks
- Eduardo Soares
- Victor Yukio Shirasuna
- et al.
- 2025
- Machine Learning Science and Technology
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
- Yuri Alexeev
- Maximilian Amsler
- et al.
- 2024
- Future Generation Computer Systems
MDLab: AI frameworks for carbon capture and battery materials
- Bruce Elmegreen
- Hendrik F. Hamann
- et al.
- 2023
- Frontiers in Environmental 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
Combinatorial Polyacrylamide Hydrogels for Preventing Biofouling on Implantable Biosensors
- Doreen Chan
- Jun-Chau Chien
- et al.
- 2022
- Advanced Materials
Hebbian Learning on Small Data Enables Experimental Discovery of High TgPolyimides
- Joseph M. Dennis
- Dmitry Yu. Zubarev
- 2021
- Journal of Physical Chemistry A
Radiolysis generates a complex organosynthetic chemical network
- Zachary R. Adam
- Albert C. Fahrenbach
- et al.
- 2021
- Scientific Reports
A Recommender System for Inverse Design of Polycarbonates and Polyesters
- Nathaniel H. Park
- Dmitry Yu. Zubarev
- et al.
- 2020
- Macromolecules