Scientific Discovery
A Statistical Viewpoint on Differential Privacy: Hypothesis Testing, Representation and Blackwell's Theorem
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
Farzaneh, Amirmohammad, Simeone, Osvaldo
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.
A new paradigm for global sensitivity analysis
Current theory of global sensitivity analysis, based on a nonlinear functional ANOVA decomposition of the random output, is limited in scope-for instance, the analysis is limited to the output's variance and the inputs have to be mutually independent-and leads to sensitivity indices the interpretation of which is not fully clear, especially interaction effects. Alternatively, sensitivity indices built for arbitrary user-defined importance measures have been proposed but a theory to define interactions in a systematic fashion and/or establish a decomposition of the total importance measure is still missing. It is shown that these important problems are solved all at once by adopting a new paradigm. By partitioning the inputs into those causing the change in the output and those which do not, arbitrary user-defined variability measures are identified with the outcomes of a factorial experiment at two levels, leading to all factorial effects without assuming any functional decomposition. To link various well-known sensitivity indices of the literature (Sobol indices and Shapley effects), weighted factorial effects are studied and utilized.
A Chance Discovery on Vacation Changed My Whole Perspective on Wine
During a recent stay in London, my wife and I took an early evening stroll down Lamb's Conduit Street, in the West End district of Bloomsbury, a mere 15-minute walk from the din of Piccadilly Circus but a world away: peaceful, elegant, a medley of quaint shops and stately houses, tucked amid which was a restaurant called Noble Rot. The atmosphere was convivial, the food delicious, the wine exquisitely paired. On the bar counter were copies of a small but thick magazine, also called Noble Rot, adorned with a bright hipster-cartoon cover. Out of curiosity, I bought one--and, as sometimes happens in random moments, my take on a whole slice of life began to change. In this case, what changed was my attitude toward wine and its seriously playful possibilities.
The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery
Lu, Chris, Lu, Cong, Lange, Robert Tjarko, Foerster, Jakob, Clune, Jeff, Ha, David
One of the grand challenges of artificial general intelligence is developing agents capable of conducting scientific research and discovering new knowledge. While frontier models have already been used as aides to human scientists, e.g. for brainstorming ideas, writing code, or prediction tasks, they still conduct only a small part of the scientific process. This paper presents the first comprehensive framework for fully automatic scientific discovery, enabling frontier large language models to perform research independently and communicate their findings. We introduce The AI Scientist, which generates novel research ideas, writes code, executes experiments, visualizes results, describes its findings by writing a full scientific paper, and then runs a simulated review process for evaluation. In principle, this process can be repeated to iteratively develop ideas in an open-ended fashion, acting like the human scientific community. We demonstrate its versatility by applying it to three distinct subfields of machine learning: diffusion modeling, transformer-based language modeling, and learning dynamics. Each idea is implemented and developed into a full paper at a cost of less than $15 per paper. To evaluate the generated papers, we design and validate an automated reviewer, which we show achieves near-human performance in evaluating paper scores. The AI Scientist can produce papers that exceed the acceptance threshold at a top machine learning conference as judged by our automated reviewer. This approach signifies the beginning of a new era in scientific discovery in machine learning: bringing the transformative benefits of AI agents to the entire research process of AI itself, and taking us closer to a world where endless affordable creativity and innovation can be unleashed on the world's most challenging problems. Our code is open-sourced at https://github.com/SakanaAI/AI-Scientist
GNN: Graph Neural Network and Large Language Model for Data Discovery
Our algorithm GNN: Graph Neural Network and Large Language Model for Data Discovery inherit the benefits of \cite{hoang2024plod} (PLOD: Predictive Learning Optimal Data Discovery), \cite{Hoang2024BODBO} (BOD: Blindly Optimal Data Discovery) in terms of overcoming the challenges of having to predefine utility function and the human input for attribute ranking, which helps prevent the time-consuming loop process. In addition to these previous works, our algorithm GNN leverages the advantages of graph neural networks and large language models to understand text type values that cannot be understood by PLOD and MOD, thus making the task of predicting outcomes more reliable. GNN could be seen as an extension of PLOD in terms of understanding the text type value and the user's preferences, not only numerical values but also text values, making the promise of data science and analytics purposes.
Artificial intelligence for science: The easy and hard problems
Battleday, Ruairidh M., Gershman, Samuel J.
A suite of impressive scientific discoveries have been driven by recent advances in artificial intelligence. These almost all result from training flexible algorithms to solve difficult optimization problems specified in advance by teams of domain scientists and engineers with access to large amounts of data. Although extremely useful, this kind of problem solving only corresponds to one part of science - the "easy problem." The other part of scientific research is coming up with the problem itself - the "hard problem." Solving the hard problem is beyond the capacities of current algorithms for scientific discovery because it requires continual conceptual revision based on poorly defined constraints. We can make progress on understanding how humans solve the hard problem by studying the cognitive science of scientists, and then use the results to design new computational agents that automatically infer and update their scientific paradigms.
Automated Explanation Selection for Scientific Discovery
Automated reasoning is a key technology in the young but rapidly growing field of Explainable Artificial Intelligence (XAI). Explanability helps build trust in artificial intelligence systems beyond their mere predictive accuracy and robustness. In this paper, we propose a cycle of scientific discovery that combines machine learning with automated reasoning for the generation and the selection of explanations. We present a taxonomy of explanation selection problems that draws on insights from sociology and cognitive science. These selection criteria subsume existing notions and extend them with new properties.
TabSketchFM: Sketch-based Tabular Representation Learning for Data Discovery over Data Lakes
Khatiwada, Aamod, Kokel, Harsha, Abdelaziz, Ibrahim, Chaudhury, Subhajit, Dolby, Julian, Hassanzadeh, Oktie, Huang, Zhenhan, Pedapati, Tejaswini, Samulowitz, Horst, Srinivas, Kavitha
Enterprises have a growing need to identify relevant tables in data lakes; e.g. tables that are unionable, joinable, or subsets of each other. Tabular neural models can be helpful for such data discovery tasks. In this paper, we present TabSketchFM, a neural tabular model for data discovery over data lakes. First, we propose a novel pre-training sketch-based approach to enhance the effectiveness of data discovery techniques in neural tabular models. Second, to further finetune the pretrained model for several downstream tasks, we develop LakeBench, a collection of 8 benchmarks to help with different data discovery tasks such as finding tasks that are unionable, joinable, or subsets of each other. We then show on these finetuning tasks that TabSketchFM achieves state-of-the art performance compared to existing neural models. Third, we use these finetuned models to search for tables that are unionable, joinable, or can be subsets of each other. Our results demonstrate improvements in F1 scores for search compared to state-of-the-art techniques (even up to 70% improvement in a joinable search benchmark). Finally, we show significant transfer across datasets and tasks establishing that our model can generalize across different tasks over different data lakes
Contraction of Private Quantum Channels and Private Quantum Hypothesis Testing
Nuradha, Theshani, Wilde, Mark M.
A quantum generalized divergence by definition satisfies the data-processing inequality; as such, the relative decrease in such a divergence under the action of a quantum channel is at most one. This relative decrease is formally known as the contraction coefficient of the channel and the divergence. Interestingly, there exist combinations of channels and divergences for which the contraction coefficient is strictly less than one. Furthermore, understanding the contraction coefficient is fundamental for the study of statistical tasks under privacy constraints. To this end, here we establish upper bounds on contraction coefficients for the hockey-stick divergence under privacy constraints, where privacy is quantified with respect to the quantum local differential privacy (QLDP) framework, and we fully characterize the contraction coefficient for the trace distance under privacy constraints. With the machinery developed, we also determine an upper bound on the contraction of both the Bures distance and quantum relative entropy relative to the normalized trace distance, under QLDP constraints. Next, we apply our findings to establish bounds on the sample complexity of quantum hypothesis testing under privacy constraints. Furthermore, we study various scenarios in which the sample complexity bounds are tight, while providing order-optimal quantum channels that achieve those bounds. Lastly, we show how private quantum channels provide fairness and Holevo information stability in quantum learning settings.