Ruoxuan Liu 🏀

she/herRuoxuan Liu

PhD Student

DFKI – Neuro-Mechanistic Modeling

Saarland Informatics Campus

66123 Saarbrücken

Germany

About Me

I am a PhD student at Saarland University and a researcher in the Neuro-Mechanistic Modeling (NMM) group at DFKI. My research focuses on data-driven drug discovery, particularly the use of deep learning to model and understand protein–ligand interactions.

My current research focuses on structure-based graph neural networks for protein–ligand binding affinity prediction. I am especially interested in how Explainable AI (XAI) can reveal the molecular features and interactions learned by these models, helping us better understand their predictions and make AI-driven drug discovery more transparent and trustworthy.

I enjoy staying active and trying new things. Basketball and bouldering are among my favourite ways to spend my free time, but I’m also always looking for my next adventure. I love travelling, exploring unfamiliar places, immersing myself in different cultures, and collecting experiences along the way. Whether it’s a mountain hike, a new activity, or a spontaneous trip, I’m always up for it!

Interests

  • Graph Neural Networks
  • Computer-aided drug design
  • Explainable AI and Protein–Ligand Interaction Analysis
  • Basketball

Education

  • MSc in Computer Science (Structure based Protein-Ligand Binding Affinity Prediction), 2026

    Co-supervised by Prof. Dr. Verena Wolf and Prof. Dr. Andrea Volkamer at Saarland University

    Binding Affinity Prediction with Deep Learning: Structural Learning or Dataset Bias?

  • B.Eng., 2022

    Queen Mary University of London

    Research on Encrypted Malicious Traffic Detection Based on Graph Neural Network