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)

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)

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)

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)