Konstantin Popov

Emil Hardarson, Konstantin Popov, Sigridur Sigurdardottir et al.

Automated sleep staging is commonly approached as a supervised machine learning problem, with deep learning methods dominating recent research. While machine learning models achieve near-human level agreement with human-scored reference sleep stages, their decisions are typically opaque and not designed to follow clinical scoring rules. We propose a transparent alternative: a deterministic, rule-based sleep staging method that explicitly operationalizes the American Academy of Sleep Medicine's (AASM) scoring logic as executable code, coupled with epoch-level natural-language justifications derived from an explanation trace. We evaluate the approach on 50 polysomnography recordings with a 10-scorer majority-vote consensus as reference. Across all recordings, the method agreed with the majority-vote reference in 60.5% of epochs ($κ=0.42$), with substantially higher agreement on a dataset used during development (77.1%, $κ=0.61$). Agreement with the reference was highest for sleep stage N2 (recall 83.5%) and moderate for sleep stage R (recall 68.7%), while Wake and N1 recall were low. Despite lower agreement with the reference than contemporary deep learning models, the method provides deterministic decisions and natural language explanations aligned with AASM scoring rules, making it a complementary tool for auditing, debugging, and governing deep learning-based sleep staging.

Rishabh Dey, Salvina Sharipova, Konstantin Popov

Implicit solvent models are widely used to decrease the number of solvent degrees of freedom and enable the calculation of solvation energetics without water molecules. However, its accuracy often falls short compared to explicit models. Recent advancements in neural potentials have shown promise in drug discovery, but transferability remains a persistent challenge. Here, we introduce the Protein Hydration Neural Network (PHNN), an implicit solvent model that extends analytical continuum solvation by learning transferable corrections to model parameters instead of applying post hoc adjustments to final energies. The model is explicitly designed to maximize data efficiency by leveraging physical priors embedded in the data. We demonstrate that PHNN improves accuracy relative to traditional analytical methods and maintains predictive accuracy on out-of-domain protein systems.