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cs.LG2026
PairSAE: Mechanistic Interpretability from Pair Representations in Protein Co-Folding
Giosue Migliorini, Aristofanis Rontogiannis, Grigori Guitchounts +3
Foundation models for structural biology have achieved remarkable performance in predicting biomolecular structure and show promise for the design of proteins and small molecules.…
cs.LG2025
Relaxed Sequence Sampling for Diverse Protein Design
Joohwan Ko, Aristofanis Rontogiannis, Yih-En Andrew Ban +2
Protein design using structure prediction models such as AlphaFold2 has shown remarkable success, but existing approaches like relaxed sequence optimization (RSO) rely on single-pa…
cs.LG2025
Flash Invariant Point Attention
Andrew Liu, Axel Elaldi, Nicholas T Franklin +4
Invariant Point Attention (IPA) is a key algorithm for geometry-aware modeling in structural biology, central to many protein and RNA models. However, its quadratic complexity limi…