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 Scientific Discovery


The 5th Paradigm: AI-Driven Scientific Discovery

Communications of the ACM

How many times must a phenomenon occur before it graduates from a coincidence to a pattern? Usually, the answer depends on how unlikely, how far from the ordinary, and how (seemingly) inexplicable the phenomenon is. The more so, the lower the threshold. I was very surprised (and pleased) to read of this year's winners of the Nobel Prize in Physics: John Hopfield, a professor of Molecular Biology and earlier of Chemistry and Biology, together with Geoffrey Hinton, a professor of Computer Science. Their affiliations name three major scientific fields, none of them being Physics!


Adaptive Active Hypothesis Testing under Limited Information

Neural Information Processing Systems

We consider the problem of active sequential hypothesis testing where a Bayesian decision maker must infer the true hypothesis from a set of hypotheses. The decision maker may choose for a set of actions, where the outcome of an action is corrupted by independent noise. In this paper we consider a special case where the decision maker has limited knowledge about the distribution of observations for each action, in that only a binary value is observed. Our objective is to infer the true hypothesis with low error, while minimizing the number of action sampled. Our main results include the derivation of a lower bound on sample size for our system under limited knowledge and the design of an active learning policy that matches this lower bound and outperforms similar known algorithms.




Nonzero-sum Adversarial Hypothesis Testing Games

Neural Information Processing Systems

We study nonzero-sum hypothesis testing games that arise in the context of adversarial classification, in both the Bayesian as well as the Neyman-Pearson frameworks. We first show that these games admit mixed strategy Nash equilibria, and then we examine some interesting concentration phenomena of these equilibria. Our main results are on the exponential rates of convergence of classification errors at equilibrium, which are analogous to the well-known Chernoff-Stein lemma and Chernoff information that describe the error exponents in the classical binary hypothesis testing problem, but with parameters derived from the adversarial model. The results are validated through numerical experiments.



ZeroC: A Neuro-Symbolic Model for Zero-shot Concept Recognition and Acquisition at Inference Time

Neural Information Processing Systems

Humans have the remarkable ability to recognize and acquire novel visual concepts in a zero-shot manner. Given a high-level, symbolic description of a novel concept in terms of previously learned visual concepts and their relations, humans can recognize novel concepts without seeing any examples. Moreover, they can acquire new concepts by parsing and communicating symbolic structures using learned visual concepts and relations. Endowing these capabilities in machines is pivotal in improving their generalization capability at inference time. In this work, we introduce Zero-shot Concept Recognition and Acquisition (ZeroC), a neuro-symbolic architecture that can recognize and acquire novel concepts in a zero-shot way.


A unified framework for bandit multiple testing

Neural Information Processing Systems

In bandit multiple hypothesis testing, each arm corresponds to a different null hypothesis that we wish to test, and the goal is to design adaptive algorithms that correctly identify large set of interesting arms (true discoveries), while only mistakenly identifying a few uninteresting ones (false discoveries). One common metric in non-bandit multiple testing is the false discovery rate (FDR). We propose a unified, modular framework for bandit FDR control that emphasizes the decoupling of exploration and summarization of evidence. We utilize the powerful martingale-based concept of "e-processes" to ensure FDR control for arbitrary composite nulls, exploration rules and stopping times in generic problem settings. In particular, valid FDR control holds even if the reward distributions of the arms could be dependent, multiple arms may be queried simultaneously, and multiple (cooperating or competing) agents may be querying arms, covering combinatorial semi-bandit type settings as well. Prior work has considered in great detail the setting where each arm's reward distribution is independent and sub-Gaussian, and a single arm is queried at each step. Our framework recovers matching sample complexity guarantees in this special case, and performs comparably or better in practice. For other settings, sample complexities will depend on the finer details of the problem (composite nulls being tested, exploration algorithm, data dependence structure, stopping rule) and we do not explore these; our contribution is to show that the FDR guarantee is clean and entirely agnostic to these details.


A Statistical Viewpoint on Differential Privacy: Hypothesis Testing, Representation and Blackwell's Theorem

arXiv.org Machine Learning

Differential privacy is widely considered the formal privacy for privacy-preserving data analysis due to its robust and rigorous guarantees, with increasingly broad adoption in public services, academia, and industry. Despite originating in the cryptographic context, in this review paper we argue that, fundamentally, differential privacy can be considered a \textit{pure} statistical concept. By leveraging a theorem due to David Blackwell, our focus is to demonstrate that the definition of differential privacy can be formally motivated from a hypothesis testing perspective, thereby showing that hypothesis testing is not merely convenient but also the right language for reasoning about differential privacy. This insight leads to the definition of $f$-differential privacy, which extends other differential privacy definitions through a representation theorem. We review techniques that render $f$-differential privacy a unified framework for analyzing privacy bounds in data analysis and machine learning. Applications of this differential privacy definition to private deep learning, private convex optimization, shuffled mechanisms, and U.S.~Census data are discussed to highlight the benefits of analyzing privacy bounds under this framework compared to existing alternatives.


Statistically Valid Information Bottleneck via Multiple Hypothesis Testing

arXiv.org Artificial Intelligence

The information bottleneck (IB) problem is a widely studied framework in machine learning for extracting compressed features that are informative for downstream tasks. However, current approaches to solving the IB problem rely on a heuristic tuning of hyperparameters, offering no guarantees that the learned features satisfy information-theoretic constraints. In this work, we introduce a statistically valid solution to this problem, referred to as IB via multiple hypothesis testing (IB-MHT), which ensures that the learned features meet the IB constraints with high probability, regardless of the size of the available dataset. The proposed methodology builds on Pareto testing and learn-then-test (LTT), and it wraps around existing IB solvers to provide statistical guarantees on the IB constraints. We demonstrate the performance of IB-MHT on classical and deterministic IB formulations, validating the effectiveness of IB-MHT in outperforming conventional methods in terms of statistical robustness and reliability.