- pip install infoalign! Add biological information to your chemcial fingerprints, using only SMILES as input! I'm thrilled to share that our paper "Learning Molecular Representation in a Cell" has been accepted to ICLR 2025! 🎉
- In this work, Gang Liu introduces InfoAlign, a new approach for learning molecular representations from cellular response data, integrating features like cell morphology and gene expression.Jan 22, 2025 20:00
- By combining information bottleneck methods with context graphs, we’re able to extract minimal yet sufficient representations of molecules that lead to better predictions and generalization in downstream tasks like molecular property prediction and zero-shot molecule-morphology matching.
- Many thanks to all authors — John Arevalo, Zhenwen Liang, Anne Carpenter, Meng Jiang, and Shantanu Singh! We look forward to continuing to advance the field of molecular representation learning with. -omics datasets! Find out more! github.com/liugangcode/...
