Global minimum structure searches via particle swarm optimization. - Seth T. Call; Dmitry Yu. Zubarev; Alexander I. Boldyrev (J. Comput. Chem., 2007)

Comprehensive analysis of chemical bonding in boron clusters. - Dmitry Yu. Zubarev; Alexander I. Boldyrev (J. Comput. Chem., 2007)

Materials Science Literature-Patent Relevance Search: A Heterogeneous Network Analysis Approach. - Pingjie Tang; Jed Pitera; Dmitry Zubarev; Nitesh V. Chawla (DSAA, 2017)

Data Infrastructure and Approaches for Ontology-Based Drug Repurposing. - Stephen Boyer; Thomas D. Griffin; Sarath Swaminathan; Kenneth L. Clarkson; Dmitry Zubarev (CoRR, 2018)

A recommender system for antimicrobial resistance. - Sarath Swaminathan; Dmitry Yu. Zubarev; Mark Kunitomi (BIBM, 2019)

Expert-in-the-loop AI for Polymer Discovery. - Petar Ristoski; Dmitry Yu. Zubarev; Anna Lisa Gentile; Nathaniel Park; Daniel Sanders 002; Daniel Gruhl; Linda Kato; Steve Welch (CIKM, 2020)

Molecular Inverse-Design Platform for Material Industries. - Seiji Takeda; Toshiyuki Hama; Hsiang-Han Hsu; Victoria A. Piunova; Dmitry Zubarev; Daniel P. Sanders 002; Jed W. Pitera; Makoto Kogoh; Takumi Hongo; Yenwei Cheng; Wolf Bocanett; Hideaki Nakashika; et al. (KDD, 2020)

AI-driven Inverse Design System for Organic Molecules. - Seiji Takeda; Toshiyuki Hama; Hsiang-Han Hsu; Toshiyuki Yamane; Koji Masuda; Victoria A. Piunova; Dmitry Zubarev; Jed Pitera; Daniel P. Sanders 002; Daiju Nakano (CoRR, 2020)

Molecule Generation Experience: An Open Platform of Material Design for Public Users. - Seiji Takeda; Toshiyuki Hama; Hsiang-Han Hsu; Akihiro Kishimoto; Makoto Kogoh; Takumi Hongo; Kumiko Fujieda; Hideaki Nakashika; Dmitry Zubarev; Daniel P. Sanders 002; Jed W. Pitera; Junta Fuchiwaki; et al. (CoRR, 2021)

Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model. - Samuel C. Hoffman; Vijil Chenthamarakshan; Dmitry Yu. Zubarev; Daniel P. Sanders 002; Payel Das (CoRR, 2021)

Topology-Driven Generative Completion of Lacunae in Molecular Data. - Dmitry Yu. Zubarev; Petar Ristoski (CoRR, 2022)

Toward Human-AI Co-creation to Accelerate Material Discovery. - Dmitry Zubarev; Carlos Raoni Mendes; Emilio Vital Brazil; Renato Cerqueira; Kristin Schmidt; Vinícius C. V. B. Segura; Juliana Jansen Ferreira; Dan Sanders 002 (CoRR, 2022)

Domain-agnostic and Multi-level Evaluation of Generative Models. - Girmaw Abebe Tadesse; Jannis Born; Celia Cintas; William Ogallo; Dmitry Zubarev; Matteo Manica; Komminist Weldemariam (CoRR, 2023)

Human-AI Co-Creation Approach to Find Forever Chemicals Replacements. - Juliana Jansen Ferreira; Vinícius C. V. B. Segura; Joana G. R. Souza; Gabriel D. J. Barbosa; João Gallas; Renato Cerqueira; Dmitry Zubarev (CoRR, 2023)

Beyond Chemical Language: A Multimodal Approach to Enhance Molecular Property Prediction. - Eduardo E. M. Soares; Emilio Vital Brazil; Karen Fiorela Aquino Gutierrez; Renato Cerqueira; Dan Sanders 002; Kristin Schmidt; Dmitry Zubarev (CoRR, 2023)

Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance. - Vidushi Sharma; Maxwell Giammona; Dmitry Zubarev; Andy Tek; Khanh Nugyuen; Linda Sundberg; Daniele Congiu; Young-Hye La (J. Chem. Inf. Model., 2023)

A Large Encoder-Decoder Family of Foundation Models For Chemical Language. - Eduardo E. M. Soares; Victor Shirasuna; Emilio Vital Brazil; Renato Cerqueira; Dmitry Zubarev; Kristin Schmidt (CoRR, 2024)

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions. - Yuri Alexeev; Maximilian Amsler; Marco Antonio Barroca; Sanzio Bassini; Torey Battelle; Daan Camps; David Casanova; Young Jay Choi; Frederic T. Chong; Charles Chung; Christopher Codella; Antonio D. Córcoles; et al. (Future Gener. Comput. Syst., 2024)

AccFG: Accurate Functional Group Extraction and Molecular Structure Comparison. - Xuan Liu 009; Sarathkrishna Swaminathan; Dmitry Zubarev; Brandi Ransom; Nathaniel Park; Kristin Schmidt; Huimin Zhao 007 (J. Chem. Inf. Model., 2025)

Causality-driven feature selection and domain adaptation for enhancing chemical foundation models in downstream tasks. - Eduardo Almeida Soares 001; Victor Shirasuna; Emilio Vital Brazil; Karen Fiorella Aquino Gutierrez; Renato Cerqueira; Dmitry Zubarev; Kristin Schmidt; Daniel P. Sanders 002 (Mach. Learn. Sci. Technol., 2025)