Self-Consistent Component Increment Theory for Predicting Enthalpy of Formation. - Qiyuan Zhao; Brett M. Savoie (J. Chem. Inf. Model., 2020)

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields. - Bumjoon Seo; Zih-Yu Lin; Qiyuan Zhao; Michael A. Webb; Brett M. Savoie (J. Chem. Inf. Model., 2021)

Transferable Ring Corrections for Predicting Enthalpy of Formation of Cyclic Compounds. - Qiyuan Zhao; Nicolae C. Iovanac; Brett M. Savoie (J. Chem. Inf. Model., 2021)

Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasks. - Qiyuan Zhao; Brett M. Savoie (Nat. Comput. Sci., 2021)

SamplingCA: effective and efficient sampling-based pairwise testing for highly configurable software systems. - Chuan Luo 002; Qiyuan Zhao; Shaowei Cai 001; Hongyu Zhang 002; Chunming Hu (ESEC/SIGSOFT FSE, 2022)

CAmpactor: A Novel and Effective Local Search Algorithm for Optimizing Pairwise Covering Arrays. - Qiyuan Zhao; Chuan Luo 002; Shaowei Cai 001; Wei Wu 011; Jinkun Lin; Hongyu Zhang 002; Chunming Hu (ESEC/SIGSOFT FSE, 2023)

Generating Pairwise Covering Arrays for Highly Configurable Software Systems. - Chuan Luo 002; Jianping Song; Qiyuan Zhao; Yibei Li; Shaowei Cai 001; Chunming Hu (SPLC (A), 2023)

Compositional Verification of Composite Byzantine Protocols. - Qiyuan Zhao; George Pîrlea; Karolina Grzeszkiewicz; Seth Gilbert; Ilya Sergey (CCS, 2024)

Rooting for Efficiency: Mechanised Reasoning about Array-Based Trees in Separation Logic. - Qiyuan Zhao; George Pîrlea; Zhendong Ang; Umang Mathur 001; Ilya Sergey (CPP, 2024)

Beyond Pairwise Testing: Advancing 3-wise Combinatorial Interaction Testing for Highly Configurable Systems. - Chuan Luo 002; Shuangyu Lyu; Qiyuan Zhao; Wei Wu 011; Hongyu Zhang 002; Chunming Hu (ISSTA, 2024)

Mechanised Hypersafety Proofs about Structured Data: Extended Version. - Vladimir Gladshtein; Qiyuan Zhao; Willow Ahrens; Saman P. Amarasinghe; Ilya Sergey (CoRR, 2024)

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions. - Chenru Duan; Guan-Horng Liu; Yuanqi Du; Tianrong Chen; Qiyuan Zhao; Haojun Jia; Carla P. Gomes; Evangelos A. Theodorou; Heather J. Kulik (CoRR, 2024)

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models. - Jieyu Lu; Zhangde Song; Qiyuan Zhao; Yuanqi Du; Yirui Cao; Haojun Jia; Chenru Duan (CoRR, 2024)

Mechanised Hypersafety Proofs about Structured Data. - Vladimir Gladshtein; Qiyuan Zhao; Willow Ahrens; Saman P. Amarasinghe; Ilya Sergey (Proc. ACM Program. Lang., 2024)

LGTM: the Logic for Graceful Tensor Manipulation. - Vladimir Gladshtein; Qiyuan Zhao; Willow Ahrens; Saman P. Amarasinghe; Ilya Sergey (Zenodo, 2024)

LGTM: the Logic for Graceful Tensor Manipulation. - Vladimir Gladshtein; Qiyuan Zhao; Willow Ahrens; Saman P. Amarasinghe; Ilya Sergey (Zenodo, 2024)

Bythos: Compositional Verification of Composite Byzantine Protocols. - Qiyuan Zhao; George Pîrlea; Karolina Grzeszkiewicz; Seth Gilbert; Ilya Sergey (Zenodo, 2024)

Veil: A Framework for Automated and Interactive Verification of Transition Systems. - George Pîrlea; Vladimir Gladshtein; Elad Kinsbruner; Qiyuan Zhao; Ilya Sergey (CAV (3), 2025)

Optimal transport for generating transition states in chemical reactions. - Chenru Duan; Guan-Horng Liu; Yuanqi Du; Tianrong Chen; Qiyuan Zhao; Haojun Jia; Carla P. Gomes; Evangelos A. Theodorou; Heather J. Kulik (Nat. Mac. Intell., 2025)

Solving the t-Wise Coverage Maximum Problem via Effective and Efficient Local Search-Based Sampling. - Chuan Luo 002; Jianping Song; Qiyuan Zhao; Binqi Sun; Junjie Chen 003; Hongyu Zhang 002; Jinkun Lin; Chunming Hu (ACM Trans. Softw. Eng. Methodol., 2025)