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Smoothed Score Queries and the Complexity of Sampling

arXiv.org Machine Learning

We study the query complexity of sampling from high-dimensional Gaussian distributions using gradient information. In the standard oracle model, exact gradients expose only matrix-vector products with the precision matrix, leading to polynomial approximation barriers and a characteristic \(\sqrtฮบ\) dependence on the condition number. We show that this barrier disappears when the sampler is allowed to query \emph{smoothed scores}, namely gradients of the logarithms of the Gaussian-convolved densities. For a Gaussian target with precision matrix \(ฮ›\), a smoothed-score query at noise level \(ฯ„\) gives access to the resolvent \((ฮ›+ฯ„^{-1}I)^{-1}\). Combining geometrically spaced noise levels with sinc-quadrature rational approximation, we obtain a sampler with $q=O\!\left(\bigl(\logฮบ+\log(e\sqrt d/ฮด_{\rm TV})\bigr)\log(e\sqrt d/ฮด_{\rm TV})\right)$ smoothed-score queries for total variation error \(ฮด_{\rm TV}\), improving the condition-number dependence from \(\sqrtฮบ\) to logarithmic. We also study finite-bit gradient oracles. Using coordinatewise quantization of the transformed smoothed-score answers and a final dithering step, we obtain a sampling scheme whose total communicated gradient information is polylogarithmic in \(ฮบ\); in particular, for fixed dimension and accuracy, the bit complexity is \(O(\log^2ฮบ)\). To complement these upper bounds, we introduce a channel-synthesis, or reverse-Shannon, converse technique for sampling lower bounds. This converts total-variation simulation guarantees into communication requirements and yields an \(ฮฉ(\logฮบ)\) lower bound on the required gradient information. Together, these results identify smoothed scores as a provably more informative oracle for sampling and give nearly matching upper and lower bounds for its finite-bit complexity.


Why Lottery Ticket Wins Perspective of Sample Complexity on Pruned Neural Networks

Neural Information Processing Systems

The lottery ticket hypothesis (LTH) [20] states that learning on a properly pruned network (the winning ticket) improves test accuracy over the original unpruned network. Although LTH has been justified empirically in a broad range of deep neural network (DNN) involved applications like computer vision and natural language processing, the theoretical validation of the improved generalization of a winning ticket remains elusive. To the best of our knowledge, our work, for the first time, characterizes the performance of training a pruned neural network by analyzing the geometric structure of the objective function and the sample complexity to achieve zero generalization error. We show that the convex region near a desirable model with guaranteed generalization enlarges as the neural network model is pruned, indicating the structural importance of a winning ticket. Moreover, when the algorithm for training a pruned neural network is specified as an (accelerated) stochastic gradient descent algorithm, we theoretically show that the number of samples required for achieving zero generalization error is proportional to the number of the non-pruned weights in the hidden layer. With a fixed number of samples, training a pruned neural network enjoys a faster convergence rate to the desired model than training the original unpruned one, providing a formal justification of the improved generalization of the winning ticket. Our theoretical results are acquired from learning a pruned neural network of one hidden layer, while experimental results are further provided to justify the implications in pruning multi-layer neural networks.


On Oracle-Efficient PAC RL with Rich Observations

Neural Information Processing Systems

We study the computational tractability of PAC reinforcement learning with rich observations. We present new provably sample-efficient algorithms for environments with deterministic hidden state dynamics and stochastic rich observations. These methods operate in an oracle model of computation -- accessing policy and value function classes exclusively through standard optimization primitives -- and therefore represent computationally efficient alternatives to prior algorithms that require enumeration. With stochastic hidden state dynamics, we prove that the only known sample-efficient algorithm, OLIVE, cannot be implemented in the oracle model. We also present several examples that illustrate fundamental challenges of tractable PAC reinforcement learning in such general settings.




Minimax Rates for Hyperbolic Hierarchical Learning

arXiv.org Machine Learning

We prove an exponential separation in sample complexity between Euclidean and hyperbolic representations for learning on hierarchical data under standard Lipschitz regularization. For depth-$R$ hierarchies with branching factor $m$, we first establish a geometric obstruction for Euclidean space: any bounded-radius embedding forces volumetric collapse, mapping exponentially many tree-distant points to nearby locations. This necessitates Lipschitz constants scaling as $\exp(ฮฉ(R))$ to realize even simple hierarchical targets, yielding exponential sample complexity under capacity control. We then show this obstruction vanishes in hyperbolic space: constant-distortion hyperbolic embeddings admit $O(1)$-Lipschitz realizability, enabling learning with $n = O(mR \log m)$ samples. A matching $ฮฉ(mR \log m)$ lower bound via Fano's inequality establishes that hyperbolic representations achieve the information-theoretic optimum. We also show a geometry-independent bottleneck: any rank-$k$ prediction space captures only $O(k)$ canonical hierarchical contrasts.


On Oracle-Efficient PAC RL with Rich Observations

Neural Information Processing Systems

We study the computational tractability of PAC reinforcement learning with rich observations. We present new provably sample-efficient algorithms for environments with deterministic hidden state dynamics and stochastic rich observations. These methods operate in an oracle model of computation -- accessing policy and value function classes exclusively through standard optimization primitives -- and therefore represent computationally efficient alternatives to prior algorithms that require enumeration. With stochastic hidden state dynamics, we prove that the only known sample-efficient algorithm, OLIVE, cannot be implemented in the oracle model. We also present several examples that illustrate fundamental challenges of tractable PAC reinforcement learning in such general settings.



Guided Sequence-Structure Generative Modeling for Iterative Antibody Optimization

arXiv.org Artificial Intelligence

Therapeutic antibody candidates often require extensive engineering to improve key functional and developability properties before clinical development. This can be achieved through iterative design, where starting molecules are optimized over several rounds of in vitro experiments. While protein structure can provide a strong inductive bias, it is rarely used in iterative design due to the lack of structural data for continually evolving lead molecules over the course of optimization. In this work, we propose a strategy for iterative antibody optimization that leverages both sequence and structure as well as accumulating lab measurements of binding and developability. Building on prior work, we first train a sequence-structure diffusion generative model that operates on antibody-antigen complexes. We then outline an approach to use this model, together with carefully predicted antibody-antigen complexes, to optimize lead candidates throughout the iterative design process. Further, we describe a guided sampling approach that biases generation toward desirable properties by integrating models trained on experimental data from iterative design. We evaluate our approach in multiple in silico and in vitro experiments, demonstrating that it produces high-affinity binders at multiple stages of an active antibody optimization campaign. Therapeutic antibodies are a flexible and rapidly-growing class of drugs that have already successfully been used to treat a wide range of diseases (Carter & Lazar, 2018).


Appendix to: Training Uncertainty-Aware Classifiers with Conformalized Deep Learning Bat-Sheva Einbinder Y aniv Romano Matteo Sesia Y anfei Zhou A1 Additional methodological details

Neural Information Processing Systems

Authors listed in alphabetical order. Figure A1: Schematic of the proposed uncertainty-aware deep classification learning algorithm. This procedure is summarized in Algorithm A1, which is a more technical version of Algorithm 1. (t 1) (t 1) This section explains the implementation of the hybrid benchmark method applied in Section 4. This This benchmark is based on a loss function designed to incentivize the trained model to produce the smallest possible conformal prediction sets with the desired coverage (e.g., 90% if (t 1) (t 1) To facilitate the exposition of our analysis, we begin by introducing some helpful notations. The first part of the proof is standard and proceeds as follows. A3.1 Details about experiments with synthetic data The conditional data-generating distribution of Y given X is given by: P[Y | X ] = null Our method (resp., the hybrid method) is applied using The hybrid loss model is trained via stochastic gradient descent for 4000 epochs with learning rate 0.01 decreased by a factor 10 halfway through training.