Lucy Hao

I've moved to Toronto, and I'll be at CSC 2025!

I dabble at the intersection of molecules and algorithms. I enjoy learning about how and why things work, especially through the lens of quantum mechanics and mathematics. Some questions I have are:

  • how can computation be applied to chemical chaos?
  • how can we develop more efficient and accurate methods to predict and simulate chemical properties from first principles?
  • and in the meantime, how can we develop scientifically accurate machine-learning tools for chemistry?

About

This summer, I'll be working with the Izmaylov group, learning about quantum computing for quantum chemistry.

During my last year of undergrad, I worked with the highly interdisciplinary Hein group. I contribute to multiple projects in developing autonomous platforms for process chemistry. Learning amongst chemists and engineers has made me appreciate the work that goes into building and validating robust systems for automating synthetic chemistry. Some of my projects include combining classical AI planning techniques with LLMs for self-driving labs and automated HPLC method development using Bayesian Optimization.

I've also worked on the implementation of self-consistent field convergence methods in Psi4 with the Wang group, software and sustainability efforts for DNA storage and computational biology for cell-free protein synthesis at UBC iGEM, and natural language processing for electronic health records at the PROOF Centre.

Previously, I was a software engineering intern at Microsoft and Capital One.

Publications, Code, Posters

  1. Hao, L. Hein Group / Hein Device API / pychemstation ยท GitLab. GitLab. https://gitlab.com/heingroup/device-api/pychemstation.

  2. Implementation of LIST SCF Convergence Methods and MESA in Psi4

  3. Zhang, W.; Guy, M. A.; Yang, J.; Hao, L.; Liu, J.; Hawkins, J.; Mustakis, I. G.; Monfette, S.; Hein, J. E. Leveraging GPT-4 to Transform Chemistry from Paper to Practice. Digital Discovery 2024. https://doi.org/10.1039/d4dd00248b.

  4. Pelkie, B.; Baird, S.; Aissi, E.; Aspuru-Takata, K.; Cao, Y.; Chang, J. H.; Gambhir, K.; Hale, W. S.; Hao, L.; Hattrick, C.; Hein, J.; Luo, D.; Melville, O.; Ngan, M.; Nyeland, L. L. B.; Peek, N.; Politi, M.; Rajkumar, E. E.; Siemenn, A.; Subbaraman, B.; Vasquez, S.; Watchorn, J.; Zhang, W.; Ziskason, R.; Pozzo, L.; Buonassisi, T.; Vegge, T. Democratizing Self-Driving Labs through User-Developed Automation Infrastructure. ChemRxiv February 12, 2025. https://doi.org/10.26434/chemrxiv-2025-zhkrf.

  5. AI-Driven Workflow Planning for Robotic Arms in Self-Driving Labs

  6. Chen, Y.; Hao, L.; Zou, V. Z.; Hollander, Z.; Ng, R. T.; Isaac, K. V. Automated Medical Chart Review for Breast Cancer Outcomes Research: A Novel Natural Language Processing Extraction System. BMC Medical Research Methodology 2022, 22 (1). https://doi.org/10.1186/s12874-022-01583-z.