Anuj Sharma

Ibne Farabi Shihab, Sanjeda Akter, Anuj Sharma

Deep protein structure predictors such as AlphaFold provide confidence estimates (e.g., pLDDT) that are often miscalibrated and degrade under distribution shifts across experimental modalities, temporal changes, and intrinsically disordered regions. We introduce CalPro, a prior-aware evidential-conformal framework for shift-robust uncertainty quantification. CalPro combines (i) a geometric evidential head that outputs Normal-Inverse-Gamma predictive distributions via a graph-based architecture; (ii) a differentiable conformal layer that enables end-to-end training with finite-sample coverage guarantees; and (iii) domain priors (disorder, flexibility) encoded as soft constraints. We derive structure-aware coverage guarantees under distribution shift using PAC-Bayesian bounds over ambiguity sets, and show that CalPro maintains near-nominal coverage while producing tighter intervals than standard conformal methods in regions where priors are informative. Empirically, CalPro exhibits at most 5% coverage degradation across modalities (vs. 15-25% for baselines), reduces calibration error by 30-50%, and improves downstream ligand-docking success by 25%. Beyond proteins, CalPro applies to structured regression tasks in which priors encode local reliability, validated on non-biological benchmarks.

Ibne Farabi Shihab, Sanjeda Akter, Anuj Sharma

Post-training activation compression is essential for deploying Large Language Models (LLMs) on resource-constrained hardware. However, standard methods like Singular Value Decomposition (SVD) are gradient-blind: they preserve high-variance dimensions regardless of their impact on factual knowledge preservation. We introduce Fisher-Aligned Subspace Compression (FASC), a knowledge-aware compression framework that selects subspaces by directly modeling activation-gradient coupling, minimizing a second-order surrogate of the loss function. FASC leverages the Fisher Information Matrix to identify dimensions critical for factual knowledge, which often reside in low-variance but high-gradient-sensitivity subspaces. We propose the Dependence Violation Score (\r{ho}) as a general-purpose diagnostic metric that quantifies activation-gradient coupling, revealing where factual knowledge is stored within transformer architectures. Extensive experiments on Mistral-7B and Llama-3-8B demonstrate that FASC preserves 6-8% more accuracy on knowledge-intensive benchmarks (MMLU, LAMA) compared to variance-based methods at 50% rank reduction, effectively enabling a 7B model to match the factual recall of a 13B uncompressed model. Our analysis reveals that \r{ho} serves as a fundamental signal of stored knowledge, with high-\r{ho} layers emerging only when models internalize factual associations during training.