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PAC Learning with Bandit Feedback: Sharp Sample Complexity in the Realizable Setting Algorithms with Polynomially-Improved Approximation Factors for the $2 \rightarrow q$ Norm, and Applications A computational phase transition for learning-to-sample from Ising models Covering vertices by sequential stars Fermi-Dirac machines as quantizations of neurons A Comprehensive Evaluation of Vertex Elimination Algorithms for Algorithmic Differentiation A Tight Bound on Localization of Electrical Flows Optimal Dimension-Free Sampling for Regularized Classification Reducing the Randomness in Partition Oracles for Bounded Degree Minor-Free Graphs Beyond the Half-Approximation: Fair and Efficient Online Class Matching Efficient Uniform Sampling of Surjections via their Profiles Tractable Maximization of Budgeted Phylogenetic Diversity on Networks Utilizing Node Scanwidth Fairness in Aggregation: Optimal Top-$k$ and Improved Full Ranking Learning-Augmented Online Scheduling with Parsimonious Preemption Entropy Equivalence Testing Lumberjack: Better Differentially Private Random Forests through Heavy Hitter Detection in Trees The Secretary Problem with a Stochastic Precursor Polynomial-Time Robust Multiclass Linear Classification under Gaussian Marginals Efficient Banzhaf-Based Data Valuation for $k$-Nearest Neighbors Classification Block-Sphere Vector Quantization An Approximation Algorithm for Graph Label Selection Iterative Chow Filtering for Learning with Distribution Shift Complexity of Non-Log-Concave Sampling in Fisher Information Stochastic Matching via Local Sparsification Finite Sample Bounds for Learning with Score Matching What is Learnable in Valiant's Theory of the Learnable? Provable Quantization with Randomized Hadamard Transform Min-Max Optimization Requires Exponentially Many Queries Fast and Compact Graph Cuts for the Boykov-Kolmogorov Algorithm A proximal gradient algorithm for composite log-concave sampling Adaptive Multi-Round Allocation with Stochastic Arrivals The tractability landscape of diffusion alignment: regularization, rewards, and computational primitives Mistake-Bounded Language Generation Positional LSH: Binary Block Matrix Approximation for Attention with Linear Biases Learning-Augmented Scalable Linear Assignment Problem Optimization via Neural Dual Warm-Starts A Note on Non-Negative $L_1$-Approximating Polynomials Curvature Beyond Positivity: Greedy Guarantees for Arbitrary Submodular Functions Convex Optimization with Nested Evolving Feasible Sets On the Complexity of the Matching Problem of Regular Expressions with Backreferences Simple KNN-Based Outlier Detection Achieves Robust Clustering Online Allocation with Unknown Shared Supply Equivalence of Coarse and Fine-Grained Models for Learning with Distribution Shift Accelerated Relax-and-Round for Concave Coverage Problems Contrastive Identification and Generation in the Limit Quantizing With Randomized Hadamard Transforms: Efficient Heuristic Now Proven Nearly Optimal Attention Coresets On Computing Total Variation Distance Between Mixtures of Product Distributions Exact and Approximate Algorithms for Polytree Learning Provable Accuracy Collapse in Embedding-Based Representations under Dimensionality Mismatch New Bounds for Kernel Sums via Fast Spherical Embeddings Unlearning Offline Stochastic Multi-Armed Bandits Matroid Algorithms Under Size-Sensitive Independence Oracles On the Learning Curves of Revenue Maximization Asymptotically Robust Learning-Augmented Algorithms for Preemptive FIFO Buffer Management Flashback: A Reversible Bilateral Run-Peeling Decomposition of Strings Incremental Strongly Connected Components with Predictions Characterizing Admissible Objective Functions for Hierarchical Clustering Well-Conditioned Oblivious Perturbations in Linear Space Mathematical Foundations for Peer-to-Peer Lattice Computation Graph Neural Network-Informed Predictive Flows for Faster Ford-Fulkerson and PAC-Learnability A weighted angle distance on strings Towards Universal Convergence of Backward Error in Linear System Solvers Constant-Factor Approximations for Doubly Constrained Fair k-Center, k-Median and k-Means Tight Bounds for Learning Polyhedra with a Margin Efficiency of Proportional Mechanisms in Online Auto-Bidding Advertising Skyline-First Traversal as a Control Mechanism for Multi-Criteria Graph Search Constant-Factor Approximation for the Uniform Decision Tree Limited Perfect Monotonical Surrogates constructed using low-cost recursive linkage discovery with guaranteed output Query Lower Bounds for Diffusion Sampling Early Pruning for Public Transport Routing Adapting Dijkstra for Buffers and Unlimited Transfers Exploiting Low-Rank Structure in Max-K-Cut Problems Partial Optimality in the Preordering Problem High-accuracy log-concave sampling with stochastic queries Learning to Approximate Uniform Facility Location via Graph Neural Networks Linear Regression with Unknown Truncation Beyond Gaussian Features Adaptive Power Iteration Method for Differentially Private PCA Finite and Corruption-Robust Regret Bounds in Online Inverse Linear Optimization under M-Convex Action Sets Learning Mixture Models via Efficient High-dimensional Sparse Fourier Transforms Variance Computation for Weighted Model Counting with Knowledge Compilation Approach Deterministic Coreset for Lp Subspace Online Algorithms for Repeated Optimal Stopping: Balancing Baseline Guarantees and Regret Learned Static Function Data Structures Optimal hypersurface decision trees A Perfectly Truthful Calibration Measure The Geometry of LLM Quantization: GPTQ as Babai's Nearest Plane Algorithm Best Agent Identification for General Game Playing A Faster Generalized Two-Stage Approximate Top-K Fast and Simple Densest Subgraph with Predictions Smoothed Analysis of Learning from Positive Samples Ineffectiveness for Search and Undecidability of PCSP Meta-Problems Sample-Efficient Optimization over Generative Priors via Coarse Learnability Efficient distributional regression trees learning algorithms for calibrated non-parametric probabilistic forecasts Testing Noise Assumptions of Learning Algorithms Testing Support Size More Efficiently Than Learning Histograms Sharper Bounds for Chebyshev Moment Matching, with Applications Expander Hierarchies for Normalized Cuts on Graphs Multilayer Correlation Clustering Efficient Parameter Estimation of Truncated Boolean Product Distributions Faster Hamiltonian Monte Carlo by Learning Leapfrog Scale: a self-calibrated randomized solution
An efficient algorithm to compute the minimum free energy of interacting nucleic acid strands
Ahmed Shalaby, Damien Woods · 2024-07-13 · via cs.DS updates on arXiv.org

The information-encoding molecules RNA and DNA form a combinatorially large set of secondary structures through nucleic acid base pairing. Thermodynamic prediction algorithms predict favoured, or minimum free energy (MFE), secondary structures, and can assign an equilibrium probability to any structure via the partition function: a Boltzman-weighted sum over the set of secondary structures. MFE is NP-hard in the presence pseudoknots, base pairings that violate a restricted planarity condition. However, unpseudoknotted structures are amenable to dynamic programming: for a single DNA/RNA strand there are polynomial time algorithms for MFE and partition function. For multiple strands, the problem is more complicated due to entropic penalties. Dirks et al [SICOMP Review; 2007] showed that for O(1) strands, with N bases, there is a polynomial time in N partition function algorithm, however their technique did not generalise to MFE which they left open. We give the first polynomial time (O(N^4)) algorithm for unpseudoknotted multiple (O(1)) strand MFE, answering the open problem from Dirks et al. The challenge lies in considering rotational symmetry of secondary structures, a feature not immediately amenable to dynamic programming algorithms. Our proof has two main technical contributions: First, a polynomial upper bound on the number of symmetric secondary structures to be considered when computing rotational symmetry penalties. Second, that bound is leveraged by a backtracking algorithm to find the MFE in an exponential space of contenders. Our MFE algorithm has the same asymptotic run time as Dirks et al's partition function algorithm, suggesting efficient handling of rotational symmetry, although higher space complexity. It also seems reasonably tight in the number of strands since Codon, Hajiaghayi & Thachuk [DNA27, 2021] have shown that unpseudoknotted MFE is NP-hard for O(N) strands.