š I joined Biogen!
Iām happy to share that Iām starting a new position as Machine Learning Research Fellow at Biogen!
Yifei Wang
Scientist, Machine Learning & Molecular Design
Biogen
About Me
Yifei Wang is a Scientist in Machine Learning & Molecular Design at Biogen, where she develops AI methods for small-molecule drug discovery. Her expertise spans virtual screening, generative molecular design, and molecular representation learning, drawing on graph neural networks, chemical language models, reinforcement learning, and efficient search methods. She has built and deployed production molecular design workflows ā from billion-scale ligand-based virtual screening to synthesizable de novo design ā working closely with computational chemists to turn medicinal chemistry constraints into practical ML algorithms.
Interests
- Deep Learning
- AI4Science
- AI For Drug Discovery
- Generative AI
- Reinforcement Learning
- Fairness
Education
PhD in Computer Science
Brandeis University
BS in Mathematics
Tsinghua University
š My Research
I am a Scientist in Machine Learning & Molecular Design at Biogen, working on AI for drug discovery. My work centers on virtual screening, generative molecular design, and molecular representation learning ā building ML tools that support real small-molecule projects, from billion-scale ligand-based screening to synthesizable de novo design. I blog about my publications and recent news. I am actively collaborating with those interested in cutting-edge AI topics like AI4Science, and am always happy to assist junior students who are keen on pursuing research. Feel free to reach out via email if you’d like to collaborate or discuss research ideas. š
Featured Publications
Recent Publications
(2026).
Machine Learning-Aided Small-Molecule Virtual Screening: Recent Advances and Future Perspectives.
WIREs Comput Mol Sci.
(2026).
Precision Grounding: Augmenting Large Language Models with Evidence-Based Databases for Trustworthy Genetic Variant Summarization.
IJMI.
(2026).
Advancing Ligand-based Virtual Screening and Molecular Generation with Pretrained Molecular Embedding Distance.
ICML 2026 Workshop.
Recent & Upcoming Talks
Recent News
š Congratulations to Andrew Nguyen for receiving the Kukin Moskowitz Prize for Excellence 2024.
I am delighted to mentor Andrew Nguyen on his undergraduate thesis and nominate him for the 2024 Student Involvement Prize and Award at Brandeis University. It’s wonderful to see Andrew being recognized with the Kukin Moskowitz Prize for Excellence.