pwc-archive/papers-with-abstracts huggingface dataset:
Application of Quantum Tensor Networks for Protein Classification
Authors: Debarshi Kundu, Archisman Ghosh, Srinivasan Ekambaram, Jian Wang, Nikolay Dokholyan, Swaroop Ghosh
Date: 2024-03-11 00:00:00
Tasks: Binary Classification, Classification, Language Modelling, Protein Language Model, Tensor Networks

We show that protein sequences can be thought of as sentences in natural language processing and can be parsed using the existing Quantum Natural Language framework into parameterized quantum circuits of reasonable qubits, which can be trained to solve various protein-related machine-learning problems. We classify proteins based on their subcellular locations, a pivotal task in bioinformatics that is key to understanding biological processes and disease mechanisms. Leveraging the quantum-enhanced processing capabilities, we demonstrate that Quantum Tensor Networks (QTN) can effectively handle the complexity and diversity of protein sequences. We present a detailed methodology that adapts QTN architectures to the nuanced requirements of protein data, supported by comprehensive experimental results. We demonstrate two distinct QTNs, inspired by classical recurrent neural networks (RNN) and convolutional neural networks (CNN), to solve the binary classification task mentioned above. Our top-performing quantum model has achieved a 94% accuracy rate, which is comparable to the performance of a classical model that uses the ESM2 protein language model embeddings. It's noteworthy that the ESM2 model is extremely large, containing 8 million parameters in its smallest configuration, whereas our best quantum model requires only around 800 parameters. We demonstrate that these hybrid models exhibit promising performance, showcasing their potential to compete with classical models of similar complexity.
Process signature-driven high spatio-temporal resolution alignment of multimodal data
Authors: Abhishek Hanchate, Himanshu Balhara, Vishal S. Chindepalli, Satish T. S. Bukkapatnam
Date: 2024-03-11 00:00:00

We present HiRA-Pro, a novel procedure to align, at high spatio-temporal resolutions, multimodal signals from real-world processes and systems that exhibit diverse transient, nonlinear stochastic dynamics, such as manufacturing machines. It is based on discerning and synchronizing the process signatures of salient kinematic and dynamic events in these disparate signals. HiRA-Pro addresses the challenge of aligning data with sub-millisecond phenomena, where traditional timestamp, external trigger, or clock-based alignment methods fall short. The effectiveness of HiRA-Pro is demonstrated in a smart manufacturing context, where it aligns data from 13+ channels acquired during 3D-printing and milling operations on an Optomec-LENS MTS 500 hybrid machine. The aligned data is then voxelized to generate 0.25 second aligned data chunks that correspond to physical voxels on the produced part. The superiority of HiRA-Pro is further showcased through case studies in additive manufacturing, demonstrating improved machine learning-based predictive performance due to precise multimodal data alignment. Specifically, testing classification accuracies improved by almost 35% with the application of HiRA-Pro, even with limited data, allowing for precise localization of artifacts. The paper also provides a comprehensive discussion on the proposed method, its applications, and comparative qualitative analysis with a few other alignment methods. HiRA-Pro achieves temporal-spatial resolutions of 10-1000 us and 100 um in order to generate datasets that register with physical voxels on the 3D-printed and milled part. These resolutions are at least an order of magnitude finer than the existing alignment methods that employ individual timestamps, statistical correlations, or common clocks, which achieve precision of hundreds of milliseconds.
Last Iterate Convergence of Incremental Methods and Applications in Continual Learning
Authors: Xufeng Cai, Jelena Diakonikolas
Date: 2024-03-11 00:00:00
Tasks: Continual Learning

Incremental gradient and incremental proximal methods are a fundamental class of optimization algorithms used for solving finite sum problems, broadly studied in the literature. Yet, without strong convexity, their convergence guarantees have primarily been established for the ergodic (average) iterate. Motivated by applications in continual learning, we obtain the first convergence guarantees for the last iterate of both incremental gradient and incremental proximal methods, in general convex smooth (for both) and convex Lipschitz (for the proximal variants) settings. Our oracle complexity bounds for the last iterate nearly match (i.e., match up to a square-root-log or a log factor) the best known oracle complexity bounds for the average iterate, for both classes of methods. We further obtain generalizations of our results to weighted averaging of the iterates with increasing weights and for randomly permuted ordering of updates. We study incremental proximal methods as a model of continual learning with generalization and argue that large amount of regularization is crucial to preventing catastrophic forgetting. Our results generalize last iterate guarantees for incremental methods compared to state of the art, as such results were previously known only for overparameterized linear models, which correspond to convex quadratic problems with infinitely many solutions.
On the Generalization Ability of Unsupervised Pretraining
Authors: Yuyang Deng, Junyuan Hong, Jiayu Zhou, Mehrdad Mahdavi
Date: 2024-03-11 00:00:00
Tasks: Binary Classification, Unsupervised Pre-training

Recent advances in unsupervised learning have shown that unsupervised pre-training, followed by fine-tuning, can improve model generalization. However, a rigorous understanding of how the representation function learned on an unlabeled dataset affects the generalization of the fine-tuned model is lacking. Existing theoretical research does not adequately account for the heterogeneity of the distribution and tasks in pre-training and fine-tuning stage. To bridge this gap, this paper introduces a novel theoretical framework that illuminates the critical factor influencing the transferability of knowledge acquired during unsupervised pre-training to the subsequent fine-tuning phase, ultimately affecting the generalization capabilities of the fine-tuned model on downstream tasks. We apply our theoretical framework to analyze generalization bound of two distinct scenarios: Context Encoder pre-training with deep neural networks and Masked Autoencoder pre-training with deep transformers, followed by fine-tuning on a binary classification task. Finally, inspired by our findings, we propose a novel regularization method during pre-training to further enhances the generalization of fine-tuned model. Overall, our results contribute to a better understanding of unsupervised pre-training and fine-tuning paradigm, and can shed light on the design of more effective pre-training algorithms.
Semantic Residual Prompts for Continual Learning
Authors: Martin Menabue, Emanuele Frascaroli, Matteo Boschini, Enver Sangineto, Lorenzo Bonicelli, Angelo Porrello, Simone Calderara
Date: 2024-03-11 00:00:00
Tasks: Continual Learning

Prompt-tuning methods for Continual Learning (CL) freeze a large pre-trained model and train a few parameter vectors termed prompts. Most of these methods organize these vectors in a pool of key-value pairs and use the input image as query to retrieve the prompts (values). However, as keys are learned while tasks progress, the prompting selection strategy is itself subject to catastrophic forgetting, an issue often overlooked by existing approaches. For instance, prompts introduced to accommodate new tasks might end up interfering with previously learned prompts. To make the selection strategy more stable, we leverage a foundation model (CLIP) to select our prompts within a two-level adaptation mechanism. Specifically, the first level leverages a standard textual prompt pool for the CLIP textual encoder, leading to stable class prototypes. The second level, instead, uses these prototypes along with the query image as keys to index a second pool. The retrieved prompts serve to adapt a pre-trained ViT, granting plasticity. In doing so, we also propose a novel residual mechanism to transfer CLIP semantics to the ViT layers. Through extensive analysis on established CL benchmarks, we show that our method significantly outperforms both state-of-the-art CL approaches and the zero-shot CLIP test. Notably, our findings hold true even for datasets with a substantial domain gap w.r.t. the pre-training knowledge of the backbone model, as showcased by experiments on satellite imagery and medical datasets. The codebase is available at https://github.com/aimagelab/mammoth.
Quantifying the Sensitivity of Inverse Reinforcement Learning to Misspecification
Authors: Joar Skalse, Alessandro Abate
Date: 2024-03-11 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Sensitivity

Inverse reinforcement learning (IRL) aims to infer an agent's preferences (represented as a reward function $R$) from their behaviour (represented as a policy $\pi$). To do this, we need a behavioural model of how $\pi$ relates to $R$. In the current literature, the most common behavioural models are optimality, Boltzmann-rationality, and causal entropy maximisation. However, the true relationship between a human's preferences and their behaviour is much more complex than any of these behavioural models. This means that the behavioural models are misspecified, which raises the concern that they may lead to systematic errors if applied to real data. In this paper, we analyse how sensitive the IRL problem is to misspecification of the behavioural model. Specifically, we provide necessary and sufficient conditions that completely characterise how the observed data may differ from the assumed behavioural model without incurring an error above a given threshold. In addition to this, we also characterise the conditions under which a behavioural model is robust to small perturbations of the observed policy, and we analyse how robust many behavioural models are to misspecification of their parameter values (such as e.g.\ the discount rate). Our analysis suggests that the IRL problem is highly sensitive to misspecification, in the sense that very mild misspecification can lead to very large errors in the inferred reward function.
Can LLMs Separate Instructions From Data? And What Do We Even Mean By That?
Authors: Egor Zverev, Sahar Abdelnabi, Soroush Tabesh, Mario Fritz, Christoph H. Lampert
Date: 2024-03-11 00:00:00
Tasks: Prompt Engineering

Instruction-tuned Large Language Models (LLMs) show impressive results in numerous practical applications, but they lack essential safety features that are common in other areas of computer science, particularly an explicit separation of instructions and data. This makes them vulnerable to manipulations such as indirect prompt injections and generally unsuitable for safety-critical tasks. Surprisingly, there is currently no established definition or benchmark to quantify this phenomenon. In this work, we close this gap by introducing a formal measure for instruction-data separation and an empirical variant that is calculable from a model's outputs. We also present a new dataset, SEP, that allows estimating the measure for real-world models. Our results on various LLMs show that the problem of instruction-data separation is real: all models fail to achieve high separation, and canonical mitigation techniques, such as prompt engineering and fine-tuning, either fail to substantially improve separation or reduce model utility. The source code and SEP dataset are openly accessible at https://github.com/egozverev/Shold-It-Be-Executed-Or-Processed.
Constructing Variables Using Classifiers as an Aid to Regression: An Empirical Assessment
Authors: Colin Troisemaine, Vincent Lemaire
Date: 2024-03-11 00:00:00
Tasks: regression

This paper proposes a method for the automatic creation of variables (in the case of regression) that complement the information contained in the initial input vector. The method works as a pre-processing step in which the continuous values of the variable to be regressed are discretized into a set of intervals which are then used to define value thresholds. Then classifiers are trained to predict whether the value to be regressed is less than or equal to each of these thresholds. The different outputs of the classifiers are then concatenated in the form of an additional vector of variables that enriches the initial vector of the regression problem. The implemented system can thus be considered as a generic pre-processing tool. We tested the proposed enrichment method with 5 types of regressors and evaluated it in 33 regression datasets. Our experimental results confirm the interest of the approach.
Efficient first-order algorithms for large-scale, non-smooth maximum entropy models with application to wildfire science
Authors: Gabriel P. Langlois, Jatan Buch, Jérôme Darbon
Date: 2024-03-11 00:00:00

Maximum entropy (Maxent) models are a class of statistical models that use the maximum entropy principle to estimate probability distributions from data. Due to the size of modern data sets, Maxent models need efficient optimization algorithms to scale well for big data applications. State-of-the-art algorithms for Maxent models, however, were not originally designed to handle big data sets; these algorithms either rely on technical devices that may yield unreliable numerical results, scale poorly, or require smoothness assumptions that many practical Maxent models lack. In this paper, we present novel optimization algorithms that overcome the shortcomings of state-of-the-art algorithms for training large-scale, non-smooth Maxent models. Our proposed first-order algorithms leverage the Kullback-Leibler divergence to train large-scale and non-smooth Maxent models efficiently. For Maxent models with discrete probability distribution of $n$ elements built from samples, each containing $m$ features, the stepsize parameters estimation and iterations in our algorithms scale on the order of $O(mn)$ operations and can be trivially parallelized. Moreover, the strong $\ell_{1}$ convexity of the Kullback--Leibler divergence allows for larger stepsize parameters, thereby speeding up the convergence rate of our algorithms. To illustrate the efficiency of our novel algorithms, we consider the problem of estimating probabilities of fire occurrences as a function of ecological features in the Western US MTBS-Interagency wildfire data set. Our numerical results show that our algorithms outperform the state of the arts by one order of magnitude and yield results that agree with physical models of wildfire occurrence and previous statistical analyses of wildfire drivers.
ε-Neural Thompson Sampling of Deep Brain Stimulation for Parkinson Disease Treatment
Authors: Hao-Lun Hsu, Qitong Gao, Miroslav Pajic
Date: 2024-03-11 00:00:00
Tasks: Multi-Armed Bandits, Reinforcement Learning (RL), Thompson Sampling

Deep Brain Stimulation (DBS) stands as an effective intervention for alleviating the motor symptoms of Parkinson's disease (PD). Traditional commercial DBS devices are only able to deliver fixed-frequency periodic pulses to the basal ganglia (BG) regions of the brain, i.e., continuous DBS (cDBS). However, they in general suffer from energy inefficiency and side effects, such as speech impairment. Recent research has focused on adaptive DBS (aDBS) to resolve the limitations of cDBS. Specifically, reinforcement learning (RL) based approaches have been developed to adapt the frequencies of the stimuli in order to achieve both energy efficiency and treatment efficacy. However, RL approaches in general require significant amount of training data and computational resources, making it intractable to integrate RL policies into real-time embedded systems as needed in aDBS. In contrast, contextual multi-armed bandits (CMAB) in general lead to better sample efficiency compared to RL. In this study, we propose a CMAB solution for aDBS. Specifically, we define the context as the signals capturing irregular neuronal firing activities in the BG regions (i.e., beta-band power spectral density), while each arm signifies the (discretized) pulse frequency of the stimulation. Moreover, an {\epsilon}-exploring strategy is introduced on top of the classic Thompson sampling method, leading to an algorithm called {\epsilon}-Neural Thompson sampling ({\epsilon}-NeuralTS), such that the learned CMAB policy can better balance exploration and exploitation of the BG environment. The {\epsilon}-NeuralTS algorithm is evaluated using a computation BG model that captures the neuronal activities in PD patients' brains. The results show that our method outperforms both existing cDBS methods and CMAB baselines.
Monotone Individual Fairness
Authors: Yahav Bechavod
Date: 2024-03-11 00:00:00
Tasks: Computational Efficiency, Fairness

We revisit the problem of online learning with individual fairness, where an online learner strives to maximize predictive accuracy while ensuring that similar individuals are treated similarly. We first extend the frameworks of Gillen et al. (2018); Bechavod et al. (2020), which rely on feedback from human auditors regarding fairness violations, as we consider auditing schemes that are capable of aggregating feedback from any number of auditors, using a rich class we term monotone aggregation functions. We then prove a characterization for such auditing schemes, practically reducing the analysis of auditing for individual fairness by multiple auditors to that of auditing by (instance-specific) single auditors. Using our generalized framework, we present an oracle-efficient algorithm achieving an upper bound frontier of $(\mathcal{O}(T^{1/2+2b}),\mathcal{O}(T^{3/4-b}))$ respectively for regret, number of fairness violations, for $0\leq b \leq 1/4$. We then study an online classification setting where label feedback is available for positively-predicted individuals only, and present an oracle-efficient algorithm achieving an upper bound frontier of $(\mathcal{O}(T^{2/3+2b}),\mathcal{O}(T^{5/6-b}))$ for regret, number of fairness violations, for $0\leq b \leq 1/6$. In both settings, our algorithms improve on the best known bounds for oracle-efficient algorithms. Furthermore, our algorithms offer significant improvements in computational efficiency, greatly reducing the number of required calls to an (offline) optimization oracle per round, to $\tilde{\mathcal{O}}(\alpha^{-2})$ in the full information setting, and $\tilde{\mathcal{O}}(\alpha^{-2} + k^2T^{1/3})$ in the partial information setting, where $\alpha$ is the sensitivity for reporting fairness violations, and $k$ is the number of individuals in a round.
On the Global Convergence of Policy Gradient in Average Reward Markov Decision Processes
Authors: Navdeep Kumar, Yashaswini Murthy, Itai Shufaro, Kfir Y. Levy, R. Srikant, Shie Mannor
Date: 2024-03-11 00:00:00

We present the first finite time global convergence analysis of policy gradient in the context of infinite horizon average reward Markov decision processes (MDPs). Specifically, we focus on ergodic tabular MDPs with finite state and action spaces. Our analysis shows that the policy gradient iterates converge to the optimal policy at a sublinear rate of $O\left({\frac{1}{T}}\right),$ which translates to $O\left({\log(T)}\right)$ regret, where $T$ represents the number of iterations. Prior work on performance bounds for discounted reward MDPs cannot be extended to average reward MDPs because the bounds grow proportional to the fifth power of the effective horizon. Thus, our primary contribution is in proving that the policy gradient algorithm converges for average-reward MDPs and in obtaining finite-time performance guarantees. In contrast to the existing discounted reward performance bounds, our performance bounds have an explicit dependence on constants that capture the complexity of the underlying MDP. Motivated by this observation, we reexamine and improve the existing performance bounds for discounted reward MDPs. We also present simulations to empirically evaluate the performance of average reward policy gradient algorithm.
Redefining Event Types and Group Evolution in Temporal Data
Authors: Andrea Failla, Rémy Cazabet, Giulio Rossetti, Salvatore Citraro
Date: 2024-03-11 00:00:00

Groups -- such as clusters of points or communities of nodes -- are fundamental when addressing various data mining tasks. In temporal data, the predominant approach for characterizing group evolution has been through the identification of ``events". However, the events usually described in the literature, e.g., shrinks/growths, splits/merges, are often arbitrarily defined, creating a gap between such theoretical/predefined types and real-data group observations. Moving beyond existing taxonomies, we think of events as ``archetypes" characterized by a unique combination of quantitative dimensions that we call ``facets". Group dynamics are defined by their position within the facet space, where archetypal events occupy extremities. Thus, rather than enforcing strict event types, our approach can allow for hybrid descriptions of dynamics involving group proximity to multiple archetypes. We apply our framework to evolving groups from several face-to-face interaction datasets, showing it enables richer, more reliable characterization of group dynamics with respect to state-of-the-art methods, especially when the groups are subject to complex relationships. Our approach also offers intuitive solutions to common tasks related to dynamic group analysis, such as choosing an appropriate aggregation scale, quantifying partition stability, and evaluating event quality.
XB-MAML: Learning Expandable Basis Parameters for Effective Meta-Learning with Wide Task Coverage
Authors: Jae-Jun Lee, Sung Whan Yoon
Date: 2024-03-11 00:00:00
Tasks: Inductive Bias, Meta-Learning

Meta-learning, which pursues an effective initialization model, has emerged as a promising approach to handling unseen tasks. However, a limitation remains to be evident when a meta-learner tries to encompass a wide range of task distribution, e.g., learning across distinctive datasets or domains. Recently, a group of works has attempted to employ multiple model initializations to cover widely-ranging tasks, but they are limited in adaptively expanding initializations. We introduce XB-MAML, which learns expandable basis parameters, where they are linearly combined to form an effective initialization to a given task. XB-MAML observes the discrepancy between the vector space spanned by the basis and fine-tuned parameters to decide whether to expand the basis. Our method surpasses the existing works in the multi-domain meta-learning benchmarks and opens up new chances of meta-learning for obtaining the diverse inductive bias that can be combined to stretch toward the effective initialization for diverse unseen tasks.
Koopman Ensembles for Probabilistic Time Series Forecasting
Authors: Anthony Frion, Lucas Drumetz, Guillaume Tochon, Mauro Dalla Mura, Albdeldjalil Aïssa El Bey
Date: 2024-03-11 00:00:00
Tasks: Probabilistic Time Series Forecasting, Time Series, Time Series Forecasting, Uncertainty Quantification

In the context of an increasing popularity of data-driven models to represent dynamical systems, many machine learning-based implementations of the Koopman operator have recently been proposed. However, the vast majority of those works are limited to deterministic predictions, while the knowledge of uncertainty is critical in fields like meteorology and climatology. In this work, we investigate the training of ensembles of models to produce stochastic outputs. We show through experiments on real remote sensing image time series that ensembles of independently trained models are highly overconfident and that using a training criterion that explicitly encourages the members to produce predictions with high inter-model variances greatly improves the uncertainty quantification of the ensembles.