AI-Driven Synthetic Route Length Prediction – Benchmarking Graph Neural Networks Against Traditional Machine Learning in de novo Drug Discovery

Zeng, P. (Pengxu)

LIACS Thesis Repository

These webpages contain theses and reports by students affiliated with the various bachelor and master programmes offered at the Leiden Institute of Advanced Computer Science (LIACS), the computer science and artificial intelligence department of Leiden University.
Note: this thesis repository might be incomplete for certain programmes and years.

Master Computer Science

The following thesis was written by a student in the 2024-2025 class of the Master Computer Science programme at Leiden University.

Thesis details

Title	AI-Driven Synthetic Route Length Prediction – Benchmarking Graph Neural Networks Against Traditional Machine Learning in de novo Drug Discovery
Student	Zeng, P. (Pengxu)
Programme	Master Computer Science
Year	2024-2025
Supervisors	Preuss, dr. M. (Mike) A.K. Hassen MSc (second supervisor)
Thesis	Open Thesis PDF

Citation details

Zeng, P. (Pengxu), AI-Driven Synthetic Route Length Prediction – Benchmarking Graph Neural Networks Against Traditional Machine Learning in de novo Drug Discovery, Thesis Master Computer Science, LIACS, Leiden University, 2025.