4 papers · 1 filter
Collapsed Effective Operators for Higher-order Structures
Maximilian Krahn, Lennart Bastian, Vikas Garg +2
Higher-order structures are powerful relational modeling tools, yet existing spectral operators decompose the topology into separate ranks, leaving practitioners to fuse the inform…
Flexible Flows for Biological Sequence Design
Yogesh Verma, Dani Korpela, Harri Lähdesmäki +1
Designing functional biological sequences requires navigating vast discrete spaces under strict evolutionary and biophysical constraints. Discrete Flow Matching (DFM) offers a gene…
Margin-calibrated Classifier Guidance for Property-driven Synthesis Planning
Najwa Laabid, Vikas Garg
Synthesis planning seeks an efficient sequence of chemical reactions that produce a target molecule. Typically, a pretrained single-step (autoregressive) retrosynthesis model is re…
Heterophily-informed Message Passing
Haishan Wang, Arno Solin, Vikas Garg
Graph neural networks (GNNs) are known to be vulnerable to oversmoothing due to their implicit homophily assumption. We mitigate this problem with a novel scheme that regulates the…