In experimental design, Neyman allocation refers to the practice of allocating subjects into treated and control groups, potentially in unequal numbers proportional to their respective standard deviations, with the objective of minimizing the variance of the treatment effect estimator. This widely recognized approach increases statistical power in scenarios where the treated and control groups have different standard deviations, as is often the case in social experiments, clinical trials, marketing research, and online A/B testing. However, Neyman allocation cannot be implemented unless the standard deviations are known in advance. Fortunately, the multi-stage nature of the aforementioned applications allows the use of earlier stage observations to estimate the standard deviations, which further guide allocation decisions in later stages. In this paper, we introduce a competitive analysis framework to study this multi-stage experimental design problem. We propose a simple adaptive Neyman allocation algorithm, which almost matches the information-theoretic limit of conducting experiments. Using online A/B testing data from a social media site, we demonstrate the effectiveness of our adaptive Neyman allocation algorithm, highlighting its practicality even when applied with only a limited number of stages.
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The multistate Bennett acceptance ratio (MBAR) method is a prevalent approach for computing free energies of thermodynamic states. In this work, we introduce BayesMBAR, a Bayesian generalization of the MBAR method. By integrating configurations sampled from thermodynamic states with a prior distribution, BayesMBAR computes a posterior distribution of free energies. Using the posterior distribution, we derive free energy estimations and compute their associated uncertainties. Notably, when a uniform prior distribution is used, BayesMBAR recovers the MBAR's result but provides more accurate uncertainty estimates. Additionally, when prior knowledge about free energies is available, BayesMBAR can incorporate this information into the estimation procedure by using non-uniform prior distributions. As an example, we show that, by incorporating the prior knowledge about the smoothness of free energy surfaces, BayesMBAR provides more accurate estimates than the MBAR method. Given MBAR's widespread use in free energy calculations, we anticipate BayesMBAR to be an essential tool in various applications of free energy calculations.
Recent research in mechanistic interpretability has attempted to reverse-engineer Transformer models by carefully inspecting network weights and activations. However, these approaches require considerable manual effort and still fall short of providing complete, faithful descriptions of the underlying algorithms. In this work, we introduce a procedure for training Transformers that are mechanistically interpretable by design. We build on RASP [Weiss et al., 2021], a programming language that can be compiled into Transformer weights. Instead of compiling human-written programs into Transformers, we design a modified Transformer that can be trained using gradient-based optimization and then automatically converted into a discrete, human-readable program. We refer to these models as Transformer Programs. To validate our approach, we learn Transformer Programs for a variety of problems, including an in-context learning task, a suite of algorithmic problems (e.g. sorting, recognizing Dyck languages), and NLP tasks including named entity recognition and text classification. The Transformer Programs can automatically find reasonable solutions, performing on par with standard Transformers of comparable size; and, more importantly, they are easy to interpret. To demonstrate these advantages, we convert Transformers into Python programs and use off-the-shelf code analysis tools to debug model errors and identify the "circuits" used to solve different sub-problems. We hope that Transformer Programs open a new path toward the goal of intrinsically interpretable machine learning.
Sequential design of experiments for optimizing a reward function in causal systems can be effectively modeled by the sequential design of interventions in causal bandits (CBs). In the existing literature on CBs, a critical assumption is that the causal models remain constant over time. However, this assumption does not necessarily hold in complex systems, which constantly undergo temporal model fluctuations. This paper addresses the robustness of CBs to such model fluctuations. The focus is on causal systems with linear structural equation models (SEMs). The SEMs and the time-varying pre- and post-interventional statistical models are all unknown. Cumulative regret is adopted as the design criteria, based on which the objective is to design a sequence of interventions that incur the smallest cumulative regret with respect to an oracle aware of the entire causal model and its fluctuations. First, it is established that the existing approaches fail to maintain regret sub-linearity with even a few instances of model deviation. Specifically, when the number of instances with model deviation is as few as $T^\frac{1}{2L}$, where $T$ is the time horizon and $L$ is the longest causal path in the graph, the existing algorithms will have linear regret in $T$. Next, a robust CB algorithm is designed, and its regret is analyzed, where upper and information-theoretic lower bounds on the regret are established. Specifically, in a graph with $N$ nodes and maximum degree $d$, under a general measure of model deviation $C$, the cumulative regret is upper bounded by $\tilde{\mathcal{O}}(d^{L-\frac{1}{2}}(\sqrt{NT} + NC))$ and lower bounded by $\Omega(d^{\frac{L}{2}-2}\max\{\sqrt{T},d^2C\})$. Comparing these bounds establishes that the proposed algorithm achieves nearly optimal $\tilde{\mathcal{O}}(\sqrt{T})$ regret when $C$ is $o(\sqrt{T})$ and maintains sub-linear regret for a broader range of $C$.
Adversarial robustness research primarily focuses on L_p perturbations, and most defenses are developed with identical training-time and test-time adversaries. However, in real-world applications developers are unlikely to have access to the full range of attacks or corruptions their system will face. Furthermore, worst-case inputs are likely to be diverse and need not be constrained to the L_p ball. To narrow in on this discrepancy between research and reality we introduce ImageNet-UA, a framework for evaluating model robustness against a range of unforeseen adversaries, including eighteen new non-L_p attacks. To perform well on ImageNet-UA, defenses must overcome a generalization gap and be robust to a diverse attacks not encountered during training. In extensive experiments, we find that existing robustness measures do not capture unforeseen robustness, that standard robustness techniques are beat by alternative training strategies, and that novel methods can improve unforeseen robustness. We present ImageNet-UA as a useful tool for the community for improving the worst-case behavior of machine learning systems.
This work addresses the problem of revenue maximization in a repeated, unlimited supply item-pricing auction while preserving buyer privacy. We present a novel algorithm that provides differential privacy with respect to the buyer's input pair: item selection and bid. Notably, our algorithm is the first to offer a sublinear $O(\sqrt{T}\log{T})$ regret with a privacy guarantee. Our method is based on an exponential weights meta-algorithm, and we mitigate the issue of discontinuities in revenue functions via small random perturbations. As a result of its structural similarity to the exponential mechanism, our method inherently secures differential privacy. We also extend our algorithm to accommodate scenarios where buyers strategically bid over successive rounds. The inherent differential privacy allows us to adapt our algorithm with minimal modification to ensure a sublinear regret in this setting.
Agents with the ability to comprehend and reason about the dynamics of objects would be expected to exhibit improved robustness and generalization in novel scenarios. However, achieving this capability necessitates not only an effective scene representation but also an understanding of the mechanisms governing interactions among object subsets. Recent studies have made significant progress in representing scenes using object slots. In this work, we introduce Reusable Slotwise Mechanisms, or RSM, a framework that models object dynamics by leveraging communication among slots along with a modular architecture capable of dynamically selecting reusable mechanisms for predicting the future states of each object slot. Crucially, RSM leverages the Central Contextual Information (CCI), enabling selected mechanisms to access the remaining slots through a bottleneck, effectively allowing for modeling of higher order and complex interactions that might require a sparse subset of objects. Experimental results demonstrate the superior performance of RSM compared to state-of-the-art methods across various future prediction and related downstream tasks, including Visual Question Answering and action planning. Furthermore, we showcase RSM's Out-of-Distribution generalization ability to handle scenes in intricate scenarios.
We design replicable algorithms in the context of statistical clustering under the recently introduced notion of replicability from Impagliazzo et al. [2022]. According to this definition, a clustering algorithm is replicable if, with high probability, its output induces the exact same partition of the sample space after two executions on different inputs drawn from the same distribution, when its internal randomness is shared across the executions. We propose such algorithms for the statistical $k$-medians, statistical $k$-means, and statistical $k$-centers problems by utilizing approximation routines for their combinatorial counterparts in a black-box manner. In particular, we demonstrate a replicable $O(1)$-approximation algorithm for statistical Euclidean $k$-medians ($k$-means) with $\operatorname{poly}(d)$ sample complexity. We also describe an $O(1)$-approximation algorithm with an additional $O(1)$-additive error for statistical Euclidean $k$-centers, albeit with $\exp(d)$ sample complexity. In addition, we provide experiments on synthetic distributions in 2D using the $k$-means++ implementation from sklearn as a black-box that validate our theoretical results.
Adversarial attack is a technique for deceiving Machine Learning (ML) models, which provides a way to evaluate the adversarial robustness. In practice, attack algorithms are artificially selected and tuned by human experts to break a ML system. However, manual selection of attackers tends to be sub-optimal, leading to a mistakenly assessment of model security. In this paper, a new procedure called Composite Adversarial Attack (CAA) is proposed for automatically searching the best combination of attack algorithms and their hyper-parameters from a candidate pool of \textbf{32 base attackers}. We design a search space where attack policy is represented as an attacking sequence, i.e., the output of the previous attacker is used as the initialization input for successors. Multi-objective NSGA-II genetic algorithm is adopted for finding the strongest attack policy with minimum complexity. The experimental result shows CAA beats 10 top attackers on 11 diverse defenses with less elapsed time (\textbf{6 $\times$ faster than AutoAttack}), and achieves the new state-of-the-art on $l_{\infty}$, $l_{2}$ and unrestricted adversarial attacks.
Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn node representations on the fixed and homogeneous graphs. The limitations especially become problematic when learning representations on a misspecified graph or a heterogeneous graph that consists of various types of nodes and edges. In this paper, we propose Graph Transformer Networks (GTNs) that are capable of generating new graph structures, which involve identifying useful connections between unconnected nodes on the original graph, while learning effective node representation on the new graphs in an end-to-end fashion. Graph Transformer layer, a core layer of GTNs, learns a soft selection of edge types and composite relations for generating useful multi-hop connections so-called meta-paths. Our experiments show that GTNs learn new graph structures, based on data and tasks without domain knowledge, and yield powerful node representation via convolution on the new graphs. Without domain-specific graph preprocessing, GTNs achieved the best performance in all three benchmark node classification tasks against the state-of-the-art methods that require pre-defined meta-paths from domain knowledge.
We investigate a lattice-structured LSTM model for Chinese NER, which encodes a sequence of input characters as well as all potential words that match a lexicon. Compared with character-based methods, our model explicitly leverages word and word sequence information. Compared with word-based methods, lattice LSTM does not suffer from segmentation errors. Gated recurrent cells allow our model to choose the most relevant characters and words from a sentence for better NER results. Experiments on various datasets show that lattice LSTM outperforms both word-based and character-based LSTM baselines, achieving the best results.
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