Director, MLopt Lab Assistant Professor Department of Computer Science Department of Electrical and Computer Engineering (Courtesy) State University of New York at Albany UAB 426, Albany, NY 12222 cliu24 AT albany.edu Ph.D. in Computer Science, UC Santa Barbara, 2023 Area Chair: ICLR 2027, NeurIPS 2026; Action Editor: TMLR Erdős Number: 4; Private Pilot

[MLopt Lab] [Biography] [Publications] [Talks] [Services] [Blogs] [Explorations]

Open Opportunities

• [Research Students] I always have some research opportunities. Feel free to drop me an email if you are interested! If you are a UAlbany unergrad student, you're expected to have an A- or A in Machine Learning (CSI 436), Artificial Intelligence (CSI 435), or Data Mining (CSI 431).

• [IEEE-TNNLS Reviewers] As an Associate Editor of IEEE-TNNLS, I'm always looking for qualified reviewers to handle journal submissions. If you have a solid publication record in neural networks and learning systems, feel free to drop me an email with your publications!

Research Interests

• Machine Learning: Bayesian optimization, Bandit algorithms, Quantum machine learning.

• AI for Science: Drug discovery, LLM math reasoning, and Autonemous Experiments.

Teaching

• CSI 436/536 Machine Learning [Fall 2026 Syllabus] [Spring 2026] [Spring 2025] [Fall 2024]

• CSI 401 Numerical Methods [Fall 2025]

News

• Aug. 2026: Happy to visit and give a talk at the University of Pennsylvania Perelman School of Medicine!

• Aug. 2025: Invited to serve as an Area Chair of ICLR-2027 conference.

• Aug. 2026: We are organizing the 2026 Northeast AI for Drug Discovery and Development Workshop (AI4D3-Northeast-2026) at New York University on Monday August 3!

• Jul. 2026: Invited to serve as an Action Editor of TMLR journal.

• Jun. 2026: Happy to visit and give a talk at UCLA Department of Computer Science!

• Apr. 2026: Paper "Regime-Adaptive Bayesian Optimization via Dirichlet Process Mixtures of Gaussian Processes" is accepted by the ICML-2026 conference! In this paper, we propose RAMBO, a Dirichlet Process Mixture of Gaussian Processes that automatically discovers latent regimes during optimization, each modeled by an independent GP with locally-optimized hyperparameters. Congrats to co-authors!

• Apr. 2026: Happy to release a preprint "HintMR: Eliciting Stronger Mathematical Reasoning in Small Language Models"! In this paper, we propose HintMR, a framework that leverages hints to enable small language models to achieve performance comparable to LLMs in mathematical reasoning, while significantly reducing token cost!

• Apr. 2026: Happy to visit and give talks at Purdue University and State University of New York at Buffalo!

• Mar. 2026: Invited to serve as an Area Chair of NeurIPS-2026 conference.

• Feb. 2026: Happy to visit and give talks at University of Southern California, UC San Diego, ITA-2026 Workshop, and IBM Thomas J. Watson Research Center!

• Jan. 2026: Invited to serve as an Area Chair of UAI-2026 conference.

• Jan. 2026: Two papers on accelerated Bayesian optimization and accelerated PDE surrogates are accepted by AISTATS-2026 conference! Congrats to co-authors Mladen Kolar (USC & MBZUAI), Zhuokai Zhao (Meta), and Haitao Lin, Boxin Zhao, Meng Yang, Ruoxi Jiang, Rebecca Willett, and Yuxin Chen at UChicago!

• Jan. 2026: Happy to visit and give talks at Mohamed bin Zayed University of Artificial Intelligence and Northeastern University!

• Dec. 2025: Paper "Multi-Objective Coverage via Constraint Active Search" is accepted by AAMAS-2026 conference! In this work, we formulate the new multi-objective coverage problem where our goal is to identify a small set of representative samples whose predicted outcomes broadly cover the feasible multiobjective space. This problem is of great importance in many critical real-world applications, e.g., drug discovery and materials design. Congrats to my PhD student Zakaria Shams Siam (UAlbany), and co-author Xuefeng Liu (UChicago)!

• Dec. 2025: Flying to San Diego to attend the NeurIPS-2025 conference!
  • I'm organizing the AI Virtual Cells and Instruments: A New Era in Drug Discovery and Development (AI4D3-2025) workshop, sponsored by Genentech! Based on FDA's new plan to phase out animal testing requirement, our workshop encourages more dicussion on AI virtual celles and instruments. See you this Saturday December 6!
    
    • Organizers: Quanquan Gu (UCLA), Michelle M Li (Harvard), Chong Liu, Xuefeng Liu (UChicago), Abhishek Pandey (AbbVie), Ji Won Park (Prescient Design, Genentech), Natasa Tagasovska (Prescient Design, Genentech), and Marinka Zitnik (Harvard).
    • Invited speakers: Linda Goodman (FaunaBio), Arvind Ramanathan (Argonne NL), Mengdi Wang (Princeton), Eric Xing (MBZUAI, GenBio, & CMU), Jinbo Xu (TTIC & Molecule Mind), and Alex Zhavoronkov (Insilico Medicine).
  • My student Zakaria Shams Siam will poster-present our AAAI-2026 work "Quantum Non-Linear Bandit Optimization" at the OPT workshop. Happy to talk with you on Saturday December 6!
  • Our UAlbany Computer Science department hiring a SUNY Empire Innovation Professor at Associate/Full Professor rank starting Fall 2026! Areas of particular interest are CS systems and AI for chip design. Happy to talk at NeurIPS!

• Dec. 2025: Happy to release a preprint "Quantum Bayesian Optimization for Quality Improvement in Fuselage Assembly"! In this paper, we use quantum Bayesian optimization to improve the quality of aircraft fuselage assembly!

• Nov. 2025: Happy to receive the IBM-UAlbany CEAIS Seed Grant from IBM!

• Nov. 2025: Paper "Quantum Non-Linear Bandit Optimization" is accepted by AAAI-2026 conference! In this paper, we propose a new non-linear bandit algorithm that enjoys quantum speed-up! Congrats to my PhD student Zakaria Shams Siam (UAlbany), and co-author Chaowen Guan (UCincinnati)!

• Oct. 2025: I'm co-organizing the "Preference Learning in Large Language Models" session together with Fan Yao (UNC) at INFORMS-2025. I'll also give a talk on our recent UAI-2025 work in the "Bayesian Optimization" session at INFORMS-2025. Look foward to meeting you in Atlanta!

• Aug. 2025: Invited to serve as an Area Chair of ICLR-2026 and AISTATS-2026 conferences.

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