Diffusion models for 3D molecular generation
Investigate equivariant diffusion architectures for generating 3D conformers with target binding properties.
DiffusionChemistryMSc
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Thesis Proposals
A selection of project ideas for master's theses, internships, and research collaborations. These are starting points — feel free to propose your own direction.
Knowledge graph extraction from scientific PDFs
Build an end-to-end pipeline that extracts entities and relations from biomedical literature into a queryable graph.
NLPKnowledge graphs
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Graph neural networks for drug-target interaction
Benchmark message-passing variants on heterogeneous biomedical graphs and propose improvements.
GNNDrug discovery
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Property-conditioned molecule generation
Design a conditional generative model that respects user-specified physicochemical constraints.
GenerativeChemistry
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Self-supervised pretraining for molecular graphs
Explore contrastive and masked-modeling objectives to pretrain transferable molecular representations.
SSLRepresentation learning
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Explainability for graph generative models
Develop visualization and attribution techniques to make generative model decisions interpretable to chemists.
XAIGNN
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