pwc-archive/papers-with-abstracts huggingface dataset:
How Useful is Intermittent, Asynchronous Expert Feedback for Bayesian Optimization?
Authors: Agustinus Kristiadi, Felix Strieth-Kalthoff, Sriram Ganapathi Subramanian, Vincent Fortuin, Pascal Poupart, Geoff Pleiss
Date: 2024-06-10 00:00:00
Tasks: Bayesian Optimization, Blocking, scientific discovery

Bayesian optimization (BO) is an integral part of automated scientific discovery -- the so-called self-driving lab -- where human inputs are ideally minimal or at least non-blocking. However, scientists often have strong intuition, and thus human feedback is still useful. Nevertheless, prior works in enhancing BO with expert feedback, such as by incorporating it in an offline or online but blocking (arrives at each BO iteration) manner, are incompatible with the spirit of self-driving labs. In this work, we study whether a small amount of randomly arriving expert feedback that is being incorporated in a non-blocking manner can improve a BO campaign. To this end, we run an additional, independent computing thread on top of the BO loop to handle the feedback-gathering process. The gathered feedback is used to learn a Bayesian preference model that can readily be incorporated into the BO thread, to steer its exploration-exploitation process. Experiments on toy and chemistry datasets suggest that even just a few intermittent, asynchronous expert feedback can be useful for improving or constraining BO. This can especially be useful for its implication in improving self-driving labs, e.g. making them more data-efficient and less costly.
Estimating Heterogeneous Treatment Effects by Combining Weak Instruments and Observational Data
Authors: Miruna Oprescu, Nathan Kallus
Date: 2024-06-10 00:00:00
Tasks: Product Recommendation

Accurately predicting conditional average treatment effects (CATEs) is crucial in personalized medicine and digital platform analytics. Since the treatments of interest often cannot be directly randomized, observational data is leveraged to learn CATEs, but this approach can incur significant bias from unobserved confounding. One strategy to overcome these limitations is to leverage instrumental variables (IVs) as latent quasi-experiments, such as randomized intent-to-treat assignments or randomized product recommendations. This approach, on the other hand, can suffer from low compliance, $\textit{i.e.}$, IV weakness. Some subgroups may even exhibit zero compliance, meaning we cannot instrument for their CATEs at all. In this paper, we develop a novel approach to combine IV and observational data to enable reliable CATE estimation in the presence of unobserved confounding in the observational data and low compliance in the IV data, including no compliance for some subgroups. We propose a two-stage framework that first learns $\textit{biased}$ CATEs from the observational data, and then applies a compliance-weighted correction using IV data, effectively leveraging IV strength variability across covariates. We characterize the convergence rates of our method and validate its effectiveness through a simulation study. Additionally, we demonstrate its utility with real data by analyzing the heterogeneous effects of 401(k) plan participation on wealth.
Cometh: A continuous-time discrete-state graph diffusion model
Authors: Antoine Siraudin, Fragkiskos D. Malliaros, Christopher Morris
Date: 2024-06-10 00:00:00
Tasks: Denoising, Graph Generation

Discrete-state denoising diffusion models led to state-of-the-art performance in graph generation, especially in the molecular domain. Recently, they have been transposed to continuous time, allowing more flexibility in the reverse process and a better trade-off between sampling efficiency and quality. Here, to leverage the benefits of both approaches, we propose Cometh, a continuous-time discrete-state graph diffusion model, tailored to the specificities of graph data. In addition, we also successfully replaced the set of structural encodings previously used in the discrete graph diffusion model with a single random-walk-based encoding, providing a simple and principled way to boost the model's expressive power. Empirically, we show that integrating continuous time leads to significant improvements across various metrics over state-of-the-art discrete-state diffusion models on a large set of molecular and non-molecular benchmark datasets. In terms of VUN samples, Cometh obtains a near-perfect performance of 99.5% on the planar graph dataset and outperforms DiGress by 12.6% on the large GuacaMol dataset.
Deep Generative Modeling Reshapes Compression and Transmission: From Efficiency to Resiliency
Authors: Jincheng Dai, Xiaoqi Qin, Sixian Wang, Lexi Xu, Kai Niu, Ping Zhang
Date: 2024-06-10 00:00:00
Tasks: Data Compression

Information theory and machine learning are inextricably linked and have even been referred to as "two sides of the same coin". One particularly elegant connection is the essential equivalence between probabilistic generative modeling and data compression or transmission. In this article, we reveal the dual-functionality of deep generative models that reshapes both data compression for efficiency and transmission error concealment for resiliency. We present how the contextual predictive capabilities of powerful generative models can be well positioned to be strong compressors and estimators. In this sense, we advocate for viewing the deep generative modeling problem through the lens of end-to-end communications, and evaluate the compression and error restoration capabilities of foundation generative models. We show that the kernel of many large generative models is powerful predictor that can capture complex relationships among semantic latent variables, and the communication viewpoints provide novel insights into semantic feature tokenization, contextual learning, and usage of deep generative models. In summary, our article highlights the essential connections of generative AI to source and channel coding techniques, and motivates researchers to make further explorations in this emerging topic.
LLM Dataset Inference: Did you train on my dataset?
Authors: Pratyush Maini, Hengrui Jia, Nicolas Papernot, Adam Dziedzic
Date: 2024-06-10 00:00:00
Tasks: Articles

The proliferation of large language models (LLMs) in the real world has come with a rise in copyright cases against companies for training their models on unlicensed data from the internet. Recent works have presented methods to identify if individual text sequences were members of the model's training data, known as membership inference attacks (MIAs). We demonstrate that the apparent success of these MIAs is confounded by selecting non-members (text sequences not used for training) belonging to a different distribution from the members (e.g., temporally shifted recent Wikipedia articles compared with ones used to train the model). This distribution shift makes membership inference appear successful. However, most MIA methods perform no better than random guessing when discriminating between members and non-members from the same distribution (e.g., in this case, the same period of time). Even when MIAs work, we find that different MIAs succeed at inferring membership of samples from different distributions. Instead, we propose a new dataset inference method to accurately identify the datasets used to train large language models. This paradigm sits realistically in the modern-day copyright landscape, where authors claim that an LLM is trained over multiple documents (such as a book) written by them, rather than one particular paragraph. While dataset inference shares many of the challenges of membership inference, we solve it by selectively combining the MIAs that provide positive signal for a given distribution, and aggregating them to perform a statistical test on a given dataset. Our approach successfully distinguishes the train and test sets of different subsets of the Pile with statistically significant p-values < 0.1, without any false positives.
Multivariate Stochastic Dominance via Optimal Transport and Applications to Models Benchmarking
Authors: Gabriel Rioux, Apoorva Nitsure, Mattia Rigotti, Kristjan Greenewald, Youssef Mroueh
Date: 2024-06-10 00:00:00
Tasks: Benchmarking, Econometrics

Stochastic dominance is an important concept in probability theory, econometrics and social choice theory for robustly modeling agents' preferences between random outcomes. While many works have been dedicated to the univariate case, little has been done in the multivariate scenario, wherein an agent has to decide between different multivariate outcomes. By exploiting a characterization of multivariate first stochastic dominance in terms of couplings, we introduce a statistic that assesses multivariate almost stochastic dominance under the framework of Optimal Transport with a smooth cost. Further, we introduce an entropic regularization of this statistic, and establish a central limit theorem (CLT) and consistency of the bootstrap procedure for the empirical statistic. Armed with this CLT, we propose a hypothesis testing framework as well as an efficient implementation using the Sinkhorn algorithm. We showcase our method in comparing and benchmarking Large Language Models that are evaluated on multiple metrics. Our multivariate stochastic dominance test allows us to capture the dependencies between the metrics in order to make an informed and statistically significant decision on the relative performance of the models.
An Improved Empirical Fisher Approximation for Natural Gradient Descent
Authors: Xiaodong Wu, Wenyi Yu, Chao Zhang, Philip Woodland
Date: 2024-06-10 00:00:00
Tasks: parameter-efficient fine-tuning

Approximate Natural Gradient Descent (NGD) methods are an important family of optimisers for deep learning models, which use approximate Fisher information matrices to pre-condition gradients during training. The empirical Fisher (EF) method approximates the Fisher information matrix empirically by reusing the per-sample gradients collected during back-propagation. Despite its ease of implementation, the EF approximation has its theoretical and practical limitations. This paper investigates the inversely-scaled projection issue of EF, which is shown to be a major cause of its poor empirical approximation quality. An improved empirical Fisher (iEF) method is proposed to address this issue, which is motivated as a generalised NGD method from a loss reduction perspective, meanwhile retaining the practical convenience of EF. The exact iEF and EF methods are experimentally evaluated using practical deep learning setups. Optimisation experiments show that applying exact iEF directly as an optimiser provides strong convergence and generalisation. Additionally, under a novel empirical evaluation framework, the proposed iEF method shows consistently better approximation quality to exact Natural Gradient updates than both the EF and the more expensive sampled Fisher methods, meanwhile demonstrating the superior property of being robust to the choice of damping across tasks and training stages. Improving existing approximate NGD optimisers with iEF is expected to lead to better convergence and robustness. Furthermore, the iEF method also serves as a better approximation method to the Fisher information matrix itself, which enables the improvement of a variety of Fisher-based methods, not limited to the scope of optimisation.
Foundation Inference Models for Markov Jump Processes
Authors: David Berghaus, Kostadin Cvejoski, Patrick Seifner, Cesar Ojeda, Ramses J. Sanchez
Date: 2024-06-10 00:00:00
Tasks: Protein Folding

Markov jump processes are continuous-time stochastic processes which describe dynamical systems evolving in discrete state spaces. These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial. In this work we introduce a methodology for zero-shot inference of Markov jump processes (MJPs), on bounded state spaces, from noisy and sparse observations, which consists of two components. First, a broad probability distribution over families of MJPs, as well as over possible observation times and noise mechanisms, with which we simulate a synthetic dataset of hidden MJPs and their noisy observation process. Second, a neural network model that processes subsets of the simulated observations, and that is trained to output the initial condition and rate matrix of the target MJP in a supervised way. We empirically demonstrate that one and the same (pretrained) model can infer, in a zero-shot fashion, hidden MJPs evolving in state spaces of different dimensionalities. Specifically, we infer MJPs which describe (i) discrete flashing ratchet systems, which are a type of Brownian motors, and the conformational dynamics in (ii) molecular simulations, (iii) experimental ion channel data and (iv) simple protein folding models. What is more, we show that our model performs on par with state-of-the-art models which are finetuned to the target datasets.
Differentially Private Best-Arm Identification
Authors: Achraf Azize, Marc Jourdan, Aymen Al Marjani, Debabrota Basu
Date: 2024-06-10 00:00:00

Best Arm Identification (BAI) problems are progressively used for data-sensitive applications, such as designing adaptive clinical trials, tuning hyper-parameters, and conducting user studies. Motivated by the data privacy concerns invoked by these applications, we study the problem of BAI with fixed confidence in both the local and central models, i.e. $\epsilon$-local and $\epsilon$-global Differential Privacy (DP). First, to quantify the cost of privacy, we derive lower bounds on the sample complexity of any $\delta$-correct BAI algorithm satisfying $\epsilon$-global DP or $\epsilon$-local DP. Our lower bounds suggest the existence of two privacy regimes. In the high-privacy regime, the hardness depends on a coupled effect of privacy and novel information-theoretic quantities involving the Total Variation. In the low-privacy regime, the lower bounds reduce to the non-private lower bounds. We propose $\epsilon$-local DP and $\epsilon$-global DP variants of a Top Two algorithm, namely CTB-TT and AdaP-TT*, respectively. For $\epsilon$-local DP, CTB-TT is asymptotically optimal by plugging in a private estimator of the means based on Randomised Response. For $\epsilon$-global DP, our private estimator of the mean runs in arm-dependent adaptive episodes and adds Laplace noise to ensure a good privacy-utility trade-off. By adapting the transportation costs, the expected sample complexity of AdaP-TT* reaches the asymptotic lower bound up to multiplicative constants.
A Taxonomy of Challenges to Curating Fair Datasets
Authors: Dora Zhao, Morgan Klaus Scheuerman, Pooja Chitre, Jerone T. A. Andrews, Georgia Panagiotidou, Shawn Walker, Kathleen H. Pine, Alice Xiang
Date: 2024-06-10 00:00:00
Tasks: Fairness

Despite extensive efforts to create fairer machine learning (ML) datasets, there remains a limited understanding of the practical aspects of dataset curation. Drawing from interviews with 30 ML dataset curators, we present a comprehensive taxonomy of the challenges and trade-offs encountered throughout the dataset curation lifecycle. Our findings underscore overarching issues within the broader fairness landscape that impact data curation. We conclude with recommendations aimed at fostering systemic changes to better facilitate fair dataset curation practices.
Meta Learning Text-to-Speech Synthesis in over 7000 Languages
Authors: Florian Lux, Sarina Meyer, Lyonel Behringer, Frank Zalkow, Phat Do, Matt Coler, Emanuël A. P. Habets, Ngoc Thang Vu
Date: 2024-06-10 00:00:00
Tasks: Meta-Learning, Speech Synthesis, text-to-speech, Text to Speech, Text-To-Speech Synthesis

In this work, we take on the challenging task of building a single text-to-speech synthesis system that is capable of generating speech in over 7000 languages, many of which lack sufficient data for traditional TTS development. By leveraging a novel integration of massively multilingual pretraining and meta learning to approximate language representations, our approach enables zero-shot speech synthesis in languages without any available data. We validate our system's performance through objective measures and human evaluation across a diverse linguistic landscape. By releasing our code and models publicly, we aim to empower communities with limited linguistic resources and foster further innovation in the field of speech technology.
Towards Lifelong Learning of Large Language Models: A Survey
Authors: Junhao Zheng, Shengjie Qiu, Chengming Shi, Qianli Ma
Date: 2024-06-10 00:00:00
Tasks: Continual Pretraining, Incremental Learning, Lifelong learning, Survey

As the applications of large language models (LLMs) expand across diverse fields, the ability of these models to adapt to ongoing changes in data, tasks, and user preferences becomes crucial. Traditional training methods, relying on static datasets, are increasingly inadequate for coping with the dynamic nature of real-world information. Lifelong learning, also known as continual or incremental learning, addresses this challenge by enabling LLMs to learn continuously and adaptively over their operational lifetime, integrating new knowledge while retaining previously learned information and preventing catastrophic forgetting. This survey delves into the sophisticated landscape of lifelong learning, categorizing strategies into two primary groups: Internal Knowledge and External Knowledge. Internal Knowledge includes continual pretraining and continual finetuning, each enhancing the adaptability of LLMs in various scenarios. External Knowledge encompasses retrieval-based and tool-based lifelong learning, leveraging external data sources and computational tools to extend the model's capabilities without modifying core parameters. The key contributions of our survey are: (1) Introducing a novel taxonomy categorizing the extensive literature of lifelong learning into 12 scenarios; (2) Identifying common techniques across all lifelong learning scenarios and classifying existing literature into various technique groups within each scenario; (3) Highlighting emerging techniques such as model expansion and data selection, which were less explored in the pre-LLM era. Through a detailed examination of these groups and their respective categories, this survey aims to enhance the adaptability, reliability, and overall performance of LLMs in real-world applications.
On the Minimal Degree Bias in Generalization on the Unseen for non-Boolean Functions
Authors: Denys Pushkin, Raphaël Berthier, Emmanuel Abbe
Date: 2024-06-10 00:00:00
Tasks: Domain Generalization

We investigate the out-of-domain generalization of random feature (RF) models and Transformers. We first prove that in the `generalization on the unseen (GOTU)' setting, where training data is fully seen in some part of the domain but testing is made on another part, and for RF models in the small feature regime, the convergence takes place to interpolators of minimal degree as in the Boolean case (Abbe et al., 2023). We then consider the sparse target regime and explain how this regime relates to the small feature regime, but with a different regularization term that can alter the picture in the non-Boolean case. We show two different outcomes for the sparse regime with q-ary data tokens: (1) if the data is embedded with roots of unities, then a min-degree interpolator is learned like in the Boolean case for RF models, (2) if the data is not embedded as such, e.g., simply as integers, then RF models and Transformers may not learn minimal degree interpolators. This shows that the Boolean setting and its roots of unities generalization are special cases where the minimal degree interpolator offers a rare characterization of how learning takes place. For more general integer and real-valued settings, a more nuanced picture remains to be fully characterized.
Error Analysis and Numerical Algorithm for PDE Approximation with Hidden-Layer Concatenated Physics Informed Neural Networks
Authors: Yianxia Qian, Yongchao Zhang, Suchuan Dong
Date: 2024-06-10 00:00:00

We present the hidden-layer concatenated physics informed neural network (HLConcPINN) method, which combines hidden-layer concatenated feed-forward neural networks, a modified block time marching strategy, and a physics informed approach for approximating partial differential equations (PDEs). We analyze the convergence properties and establish the error bounds of this method for two types of PDEs: parabolic (exemplified by the heat and Burgers' equations) and hyperbolic (exemplified by the wave and nonlinear Klein-Gordon equations). We show that its approximation error of the solution can be effectively controlled by the training loss for dynamic simulations with long time horizons. The HLConcPINN method in principle allows an arbitrary number of hidden layers not smaller than two and any of the commonly-used smooth activation functions for the hidden layers beyond the first two, with theoretical guarantees. This generalizes several recent neural-network techniques, which have theoretical guarantees but are confined to two hidden layers in the network architecture and the $\tanh$ activation function. Our theoretical analyses subsequently inform the formulation of appropriate training loss functions for these PDEs, leading to physics informed neural network (PINN) type computational algorithms that differ from the standard PINN formulation. Ample numerical experiments are presented based on the proposed algorithm to validate the effectiveness of this method and confirm aspects of the theoretical analyses.
Causal Discovery over High-Dimensional Structured Hypothesis Spaces with Causal Graph Partitioning
Authors: Ashka Shah, Adela DePavia, Nathaniel Hudson, Ian Foster, Rick Stevens
Date: 2024-06-10 00:00:00
Tasks: Causal Discovery, graph partitioning

The aim in many sciences is to understand the mechanisms that underlie the observed distribution of variables, starting from a set of initial hypotheses. Causal discovery allows us to infer mechanisms as sets of cause and effect relationships in a generalized way -- without necessarily tailoring to a specific domain. Causal discovery algorithms search over a structured hypothesis space, defined by the set of directed acyclic graphs, to find the graph that best explains the data. For high-dimensional problems, however, this search becomes intractable and scalable algorithms for causal discovery are needed to bridge the gap. In this paper, we define a novel causal graph partition that allows for divide-and-conquer causal discovery with theoretical guarantees. We leverage the idea of a superstructure -- a set of learned or existing candidate hypotheses -- to partition the search space. We prove under certain assumptions that learning with a causal graph partition always yields the Markov Equivalence Class of the true causal graph. We show our algorithm achieves comparable accuracy and a faster time to solution for biologically-tuned synthetic networks and networks up to ${10^4}$ variables. This makes our method applicable to gene regulatory network inference and other domains with high-dimensional structured hypothesis spaces.