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Scientists develop new method to generate protein datasets for training AI

AIHub

Protein engineering is a field primed for artificial intelligence research. Each protein is made up of amino acids; to optimize a protein function, researchers modify proteins by switching out one of 20 different amino acids for another. For a protein that is just 50 amino acids in length, this leads to approximately 1.13 10 potential combinations to test. This number of potential combinations, impossible to test in the lab, makes protein engineering an ideal challenge for AI. Modeling which of these combinations will give the best results is a perfect problem for the technology's massive computing power.


Symmetric Divergence and Normalized Similarity: A Unified Topological Framework for Representation Analysis

arXiv.org Machine Learning

Topological Data Analysis (TDA) offers a principled, intrinsic lens for comparing neural representations. However, existing paired topological divergences (e.g., RTD) are limited by heuristic asymmetry and, more critically, unbounded scores that depend on sample size, hindering reliable cross-scenario benchmarking. To address these challenges, we develop a unified topological toolkit serving two complementary needs: fine-grained structural diagnosis and robust, standardized evaluation. First, we complete the RTD framework by introducing Symmetric Representation Topology Divergence (SRTD) and its efficient variant SRTD-lite. Beyond resolving the theoretical asymmetry of prior variants, SRTD consolidates diagnostic information into a single, comprehensive cross-barcode signature. This allows for precise localization of structural discrepancies and serves as an effective optimization objective without the overhead of dual directional computations. Second, to enable reliable benchmarking across heterogeneous settings, we propose Normalized Topological Similarity (NTS). By measuring the rank correlation of hierarchical merge orders, NTS yields a scale-invariant metric bounded between -1 and 1, effectively overcoming the scale and sample-dependence of unnormalized divergences. Experiments across synthetic and real-world deep learning settings demonstrate that our toolkit captures functional shifts in CNNs missed by geometric measures and robustly maps LLM genealogy even under distance saturation, offering a rigorous, topology-aware perspective that complements measures like CKA.


The Topological Stability Index: A Variance-Based Measure for Persistence Barcodes

arXiv.org Machine Learning

We introduce the \emph{Topological Stability Index} (TSI), a variance-based scalar measure for persistence barcodes that quantifies the dispersion of persistence lifetimes. Unlike persistent entropy, which depends only on normalized weights, the TSI captures absolute variability and is sensitive to heterogeneous feature scales. We establish fundamental properties of the TSI, including its scaling behavior, invariance under lifetime translation and explicit update formulas under insertion and deletion of bars. We also consider a complementary first-moment-type quantity, the Topological Signal Index (TSigI), which captures the typical scale of persistence lifetimes and provides additional interpretability alongside the TSI. We further introduce a normalized version, $cv\text{TSI}$, which is scale invariant and admits an explicit algebraic relation to the Rรฉnyi entropy of order two. In particular, $cv\text{TSI}$ is an affine function of the collision probability $\sum_i p_i^2$, and therefore a monotone reparametrization of the Rรฉnyi entropy, providing a direct link between variance-based and entropy-based summaries in topological data analysis. Numerical experiments on synthetic data and stochastic time series demonstrate that the TSI captures structural variability complementary to entropy: it is relatively insensitive to deterministic trends, while responding strongly to stochastic fluctuations and variations in persistence magnitude.


A Stable Distance Persistence Homology for Dynamic Bayesian Network Clustering

arXiv.org Machine Learning

Dynamic Bayesian networks (DBNs) are a widely used framework for modeling systems whose probabilistic structure evolves over time. Standard inference methods focus on local conditional distributions and can miss larger-scale patterns in how dependencies between variables organize and change over time. We introduce a topological approach to this problem. To each DBN we associate a time-varying graph, called a Dynamic Bayesian Graph (DBG), by assigning to each edge a strength that measures variation in its conditional dependence across parent configurations, and retaining edges whose strength exceeds a chosen threshold. We show that this construction fits within the dynamic graph framework of Kim and Mรฉmoli, enabling the use of tools from topological data analysis. Applying persistent homology to a DBG produces a barcode, which records the merging and disappearance of connected groups of strongly dependent variables over time. We prove that this barcode is stable: small perturbations in the conditional probability tables of the DBN lead to small changes in the resulting barcode. This yields a principled and noise-resistant summary of how dependency structure evolves in a dynamic Bayesian network.