pwc-archive/papers-with-abstracts huggingface dataset:
Symmetric Matrix Completion with ReLU Sampling
Authors: Huikang Liu, Peng Wang, Longxiu Huang, Qing Qu, Laura Balzano
Date: 2024-06-09 00:00:00
Tasks: Low-Rank Matrix Completion, Matrix Completion

We study the problem of symmetric positive semi-definite low-rank matrix completion (MC) with deterministic entry-dependent sampling. In particular, we consider rectified linear unit (ReLU) sampling, where only positive entries are observed, as well as a generalization to threshold-based sampling. We first empirically demonstrate that the landscape of this MC problem is not globally benign: Gradient descent (GD) with random initialization will generally converge to stationary points that are not globally optimal. Nevertheless, we prove that when the matrix factor with a small rank satisfies mild assumptions, the nonconvex objective function is geodesically strongly convex on the quotient manifold in a neighborhood of a planted low-rank matrix. Moreover, we show that our assumptions are satisfied by a matrix factor with i.i.d. Gaussian entries. Finally, we develop a tailor-designed initialization for GD to solve our studied formulation, which empirically always achieves convergence to the global minima. We also conduct extensive experiments and compare MC methods, investigating convergence and completion performance with respect to initialization, noise level, dimension, and rank.
Attention as a Hypernetwork
Authors: Simon Schug, Seijin Kobayashi, Yassir Akram, João Sacramento, Razvan Pascanu
Date: 2024-06-09 00:00:00

Transformers can under some circumstances generalize to novel problem instances whose constituent parts might have been encountered during training but whose compositions have not. What mechanisms underlie this ability for compositional generalization? By reformulating multi-head attention as a hypernetwork, we reveal that a composable, low-dimensional latent code specifies key-query specific operations. We find empirically that this latent code is predictive of the subtasks the network performs on unseen task compositions revealing that latent codes acquired during training are reused to solve unseen problem instances. To further examine the hypothesis that the intrinsic hypernetwork of multi-head attention supports compositional generalization, we ablate whether making the hypernetwork generated linear value network nonlinear strengthens compositionality. We find that this modification improves compositional generalization on abstract reasoning tasks. In particular, we introduce a symbolic version of the Raven Progressive Matrices human intelligence test which gives us precise control over the problem compositions encountered during training and evaluation. We demonstrate on this task how scaling model size and data enables compositional generalization in transformers and gives rise to a functionally structured latent space.
What Can We Learn from State Space Models for Machine Learning on Graphs?
Authors: Yinan Huang, Siqi Miao, Pan Li
Date: 2024-06-09 00:00:00
Tasks: State Space Models

Machine learning on graphs has recently found extensive applications across domains. However, the commonly used Message Passing Neural Networks (MPNNs) suffer from limited expressive power and struggle to capture long-range dependencies. Graph transformers offer a strong alternative due to their global attention mechanism, but they come with great computational overheads, especially for large graphs. In recent years, State Space Models (SSMs) have emerged as a compelling approach to replace full attention in transformers to model sequential data. It blends the strengths of RNNs and CNNs, offering a) efficient computation, b) the ability to capture long-range dependencies, and c) good generalization across sequences of various lengths. However, extending SSMs to graph-structured data presents unique challenges due to the lack of canonical node ordering in graphs. In this work, we propose Graph State Space Convolution (GSSC) as a principled extension of SSMs to graph-structured data. By leveraging global permutation-equivariant set aggregation and factorizable graph kernels that rely on relative node distances as the convolution kernels, GSSC preserves all three advantages of SSMs. We demonstrate the provably stronger expressiveness of GSSC than MPNNs in counting graph substructures and show its effectiveness across 11 real-world, widely used benchmark datasets. GSSC achieves the best results on 6 out of 11 datasets with all significant improvements compared to the state-of-the-art baselines and second-best results on the other 5 datasets. Our findings highlight the potential of GSSC as a powerful and scalable model for graph machine learning. Our code is available at https://github.com/Graph-COM/GSSC.
Optimizing Multi-Stuttered Speech Classification: Leveraging Whisper's Encoder for Efficient Parameter Reduction in Automated Assessment
Authors: Huma Ameer, Seemab Latif, Mehwish Fatima
Date: 2024-06-09 00:00:00
Tasks: Multi-Label Classification, MUlTI-LABEL-ClASSIFICATION, speech-recognition, Speech Recognition

The automated classification of stuttered speech has significant implications for timely assessments providing assistance to speech language pathologists. Despite notable advancements in the field, the cases in which multiple disfluencies occur in speech require attention. We have taken a progressive approach to fill this gap by classifying multi-stuttered speech more efficiently. The problem has been addressed by firstly curating a dataset of multi-stuttered disfluencies from open source dataset SEP-28k audio clips. Secondly, employing Whisper, a state-of-the-art speech recognition model has been leveraged by using its encoder and taking the problem as multi label classification. Thirdly, using a 6 encoder layer Whisper and experimenting with various layer freezing strategies, a computationally efficient configuration of the model was identified. The proposed configuration achieved micro, macro, and weighted F1-scores of 0.88, 0.85, and 0.87, correspondingly on an external test dataset i.e. Fluency-Bank. In addition, through layer freezing strategies, we were able to achieve the aforementioned results by fine-tuning a single encoder layer, consequently, reducing the model's trainable parameters from 20.27 million to 3.29 million. This research study unveils the contribution of the last encoder layer in the identification of disfluencies in stuttered speech. Consequently, it has led to a computationally efficient approach, 83.7% less parameters to train, making the proposed approach more adaptable for various dialects and languages.
Digital Business Model Analysis Using a Large Language Model
Authors: Masahiro Watanabe, Naoshi Uchihira
Date: 2024-06-09 00:00:00
Tasks: Language Modeling, Language Modelling, Large Language Model, model

Digital transformation (DX) has recently become a pressing issue for many companies as the latest digital technologies, such as artificial intelligence and the Internet of Things, can be easily utilized. However, devising new business models is not easy for compa-nies, though they can improve their operations through digital technologies. Thus, business model design support methods are needed by people who lack digital tech-nology expertise. In contrast, large language models (LLMs) represented by ChatGPT and natural language processing utilizing LLMs have been developed revolutionarily. A business model design support system that utilizes these technologies has great potential. However, research on this area is scant. Accordingly, this study proposes an LLM-based method for comparing and analyzing similar companies from different business do-mains as a first step toward business model design support utilizing LLMs. This method can support idea generation in digital business model design.
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking
Authors: Thomas Le Menestrel, Manuel Rivas
Date: 2024-06-09 00:00:00
Tasks: Benchmarking, Drug Discovery, Molecular Docking

Docking is a crucial component in drug discovery aimed at predicting the binding conformation and affinity between small molecules and target proteins. ML-based docking has recently emerged as a prominent approach, outpacing traditional methods like DOCK and AutoDock Vina in handling the growing scale and complexity of molecular libraries. However, the availability of comprehensive and user-friendly datasets for training and benchmarking ML-based docking algorithms remains limited. We introduce Smiles2Dock, an open large-scale multi-task dataset for molecular docking. We created a framework combining P2Rank and AutoDock Vina to dock 1.7 million ligands from the ChEMBL database against 15 AlphaFold proteins, giving us more than 25 million protein-ligand binding scores. The dataset leverages a wide range of high-accuracy AlphaFold protein models, encompasses a diverse set of biologically relevant compounds and enables researchers to benchmark all major approaches for ML-based docking such as Graph, Transformer and CNN-based methods. We also introduce a novel Transformer-based architecture for docking scores prediction and set it as an initial benchmark for our dataset. Our dataset and code are publicly available to support the development of novel ML-based methods for molecular docking to advance scientific research in this field.
A conversion theorem and minimax optimality for continuum contextual bandits
Authors: Arya Akhavan, Karim Lounici, Massimiliano Pontil, Alexandre B. Tsybakov
Date: 2024-06-09 00:00:00
Tasks: Multi-Armed Bandits

We study the contextual continuum bandits problem, where the learner sequentially receives a side information vector and has to choose an action in a convex set, minimizing a function associated with the context. The goal is to minimize all the underlying functions for the received contexts, leading to the contextual notion of regret, which is stronger than the standard static regret. Assuming that the objective functions are $\gamma$-H\"older with respect to the contexts, $0<\gamma\le 1,$ we demonstrate that any algorithm achieving a sub-linear static regret can be extended to achieve a sub-linear contextual regret. We prove a static-to-contextual regret conversion theorem that provides an upper bound for the contextual regret of the output algorithm as a function of the static regret of the input algorithm. We further study the implications of this general result for three fundamental cases of dependency of the objective function on the action variable: (a) Lipschitz bandits, (b) convex bandits, (c) strongly convex and smooth bandits. For Lipschitz bandits and $\gamma=1,$ combining our results with the lower bound of Slivkins (2014), we prove that the minimax optimal contextual regret for the noise-free adversarial setting is achieved. Then, we prove that in the presence of noise, the contextual regret rate as a function of the number of queries is the same for convex bandits as it is for strongly convex and smooth bandits. Lastly, we present a minimax lower bound, implying two key facts. First, obtaining a sub-linear contextual regret may be impossible over functions that are not continuous with respect to the context. Second, for convex bandits and strongly convex and smooth bandits, the algorithms that we propose achieve, up to a logarithmic factor, the minimax optimal rate of contextual regret as a function of the number of queries.
Data-Driven Upper Confidence Bounds with Near-Optimal Regret for Heavy-Tailed Bandits
Authors: Ambrus Tamás, Szabolcs Szentpéteri, Balázs Csanád Csáji
Date: 2024-06-09 00:00:00
Tasks: Decision Making, Multi-Armed Bandits, Sequential Decision Making

Stochastic multi-armed bandits (MABs) provide a fundamental reinforcement learning model to study sequential decision making in uncertain environments. The upper confidence bounds (UCB) algorithm gave birth to the renaissance of bandit algorithms, as it achieves near-optimal regret rates under various moment assumptions. Up until recently most UCB methods relied on concentration inequalities leading to confidence bounds which depend on moment parameters, such as the variance proxy, that are usually unknown in practice. In this paper, we propose a new distribution-free, data-driven UCB algorithm for symmetric reward distributions, which needs no moment information. The key idea is to combine a refined, one-sided version of the recently developed resampled median-of-means (RMM) method with UCB. We prove a near-optimal regret bound for the proposed anytime, parameter-free RMM-UCB method, even for heavy-tailed distributions.
TR2MTL: LLM based framework for Metric Temporal Logic Formalization of Traffic Rules
Authors: Kumar Manas, Stefan Zwicklbauer, Adrian Paschke
Date: 2024-06-09 00:00:00
Tasks: Autonomous Vehicles, In-Context Learning, Translation, valid

Traffic rules formalization is crucial for verifying the compliance and safety of autonomous vehicles (AVs). However, manual translation of natural language traffic rules as formal specification requires domain knowledge and logic expertise, which limits its adaptation. This paper introduces TR2MTL, a framework that employs large language models (LLMs) to automatically translate traffic rules (TR) into metric temporal logic (MTL). It is envisioned as a human-in-loop system for AV rule formalization. It utilizes a chain-of-thought in-context learning approach to guide the LLM in step-by-step translation and generating valid and grammatically correct MTL formulas. It can be extended to various forms of temporal logic and rules. We evaluated the framework on a challenging dataset of traffic rules we created from various sources and compared it against LLMs using different in-context learning methods. Results show that TR2MTL is domain-agnostic, achieving high accuracy and generalization capability even with a small dataset. Moreover, the method effectively predicts formulas with varying degrees of logical and semantic structure in unstructured traffic rules.
A Low Rank Neural Representation of Entropy Solutions
Authors: Donsub Rim, Gerrit Welper
Date: 2024-06-09 00:00:00

We construct a new representation of entropy solutions to nonlinear scalar conservation laws with a smooth convex flux function in a single spatial dimension. The representation is a generalization of the method of characteristics and posseses a compositional form. While it is a nonlinear representation, the embedded dynamics of the solution in the time variable is linear. This representation is then discretized as a manifold of implicit neural representations where the feedforward neural network architecture has a low rank structure. Finally, we show that the low rank neural representation with a fixed number of layers and a small number of coefficients can approximate any entropy solution regardless of the complexity of the shock topology, while retaining the linearity of the embedded dynamics.
Probability Distribution Learning and Its Application in Deep Learning
Authors: Binchuan Qi
Date: 2024-06-09 00:00:00
Tasks: Deep Learning, Learning Theory

This paper introduces a novel theoretical learning framework, termed probability distribution learning (PD learning). Departing from the traditional statistical learning framework, PD learning focuses on learning the underlying probability distribution, which is modeled as a random variable within the probability simplex. In this framework, the optimization objective is the learning error, which quantifies the posterior expected discrepancy between the model's predicted distribution and the underlying true distribution, given available sample data and prior knowledge. To optimize the learning error, this paper proposes the necessary conditions for loss functions, models, and optimization algorithms, ensuring that these conditions are met in real-world machine learning scenarios. Based on these conditions, the non-convex optimization mechanism corresponding to model training can be theoretically resolved. Moreover, this paper provides model-dependent and model-independent bounds on learning error, offering new insights into the model's fitting and generalization capabilities. Furthermore, the paper applies the PD learning framework to elucidate the mechanisms by which various techniques, including random parameter initialization, over-parameterization, and dropout, influence deep model training. Finally, the paper substantiates the key conclusions of the proposed framework through experimental results.
Injecting Undetectable Backdoors in Obfuscated Neural Networks and Language Models
Authors: Alkis Kalavasis, Amin Karbasi, Argyris Oikonomou, Katerina Sotiraki, Grigoris Velegkas, Manolis Zampetakis
Date: 2024-06-09 00:00:00

As ML models become increasingly complex and integral to high-stakes domains such as finance and healthcare, they also become more susceptible to sophisticated adversarial attacks. We investigate the threat posed by undetectable backdoors, as defined in Goldwasser et al. (FOCS '22), in models developed by insidious external expert firms. When such backdoors exist, they allow the designer of the model to sell information on how to slightly perturb their input to change the outcome of the model. We develop a general strategy to plant backdoors to obfuscated neural networks, that satisfy the security properties of the celebrated notion of indistinguishability obfuscation. Applying obfuscation before releasing neural networks is a strategy that is well motivated to protect sensitive information of the external expert firm. Our method to plant backdoors ensures that even if the weights and architecture of the obfuscated model are accessible, the existence of the backdoor is still undetectable. Finally, we introduce the notion of undetectable backdoors to language models and extend our neural network backdoor attacks to such models based on the existence of steganographic functions.
ICU-Sepsis: A Benchmark MDP Built from Real Medical Data
Authors: Kartik Choudhary, Dhawal Gupta, Philip S. Thomas
Date: 2024-06-09 00:00:00
Tasks: Benchmarking, Management, Reinforcement Learning (RL)

We present ICU-Sepsis, an environment that can be used in benchmarks for evaluating reinforcement learning (RL) algorithms. Sepsis management is a complex task that has been an important topic in applied RL research in recent years. Therefore, MDPs that model sepsis management can serve as part of a benchmark to evaluate RL algorithms on a challenging real-world problem. However, creating usable MDPs that simulate sepsis care in the ICU remains a challenge due to the complexities involved in acquiring and processing patient data. ICU-Sepsis is a lightweight environment that models personalized care of sepsis patients in the ICU. The environment is a tabular MDP that is widely compatible and is challenging even for state-of-the-art RL algorithms, making it a valuable tool for benchmarking their performance. However, we emphasize that while ICU-Sepsis provides a standardized environment for evaluating RL algorithms, it should not be used to draw conclusions that guide medical practice.
A Generalized Version of Chung's Lemma and its Applications
Authors: Li Jiang, Xiao Li, Andre Milzarek, Junwen Qiu
Date: 2024-06-09 00:00:00
Tasks: LEMMA, Stochastic Optimization

Chung's lemma is a classical tool for establishing asymptotic convergence rates of (stochastic) optimization methods under strong convexity-type assumptions and appropriate polynomial diminishing step sizes. In this work, we develop a generalized version of Chung's lemma, which provides a simple non-asymptotic convergence framework for a more general family of step size rules. We demonstrate broad applicability of the proposed generalized Chung's lemma by deriving tight non-asymptotic convergence rates for a large variety of stochastic methods. In particular, we obtain partially new non-asymptotic complexity results for stochastic optimization methods, such as stochastic gradient descent and random reshuffling, under a general $(\theta,\mu)$-Polyak-Lojasiewicz (PL) condition and for various step sizes strategies, including polynomial, constant, exponential, and cosine step sizes rules. Notably, as a by-product of our analysis, we observe that exponential step sizes can adapt to the objective function's geometry, achieving the optimal convergence rate without requiring exact knowledge of the underlying landscape. Our results demonstrate that the developed variant of Chung's lemma offers a versatile, systematic, and streamlined approach to establish non-asymptotic convergence rates under general step size rules.
What is my quantum computer good for? Quantum capability learning with physics-aware neural networks
Authors: Daniel Hothem, Ashe Miller, Timothy Proctor
Date: 2024-06-09 00:00:00

Quantum computers have the potential to revolutionize diverse fields, including quantum chemistry, materials science, and machine learning. However, contemporary quantum computers experience errors that often cause quantum programs run on them to fail. Until quantum computers can reliably execute large quantum programs, stakeholders will need fast and reliable methods for assessing a quantum computer's capability-i.e., the programs it can run and how well it can run them. Previously, off-the-shelf neural network architectures have been used to model quantum computers' capabilities, but with limited success, because these networks fail to learn the complex quantum physics that determines real quantum computers' errors. We address this shortcoming with a new quantum-physics-aware neural network architecture for learning capability models. Our architecture combines aspects of graph neural networks with efficient approximations to the physics of errors in quantum programs. This approach achieves up to $\sim50\%$ reductions in mean absolute error on both experimental and simulated data, over state-of-the-art models based on convolutional neural networks.
Heterogeneous Treatment Effects in Panel Data
Authors: Retsef Levi, Elisabeth Paulson, Georgia Perakis, Emily Zhang
Date: 2024-06-09 00:00:00
Tasks: Causal Inference, regression

We address a core problem in causal inference: estimating heterogeneous treatment effects using panel data with general treatment patterns. Many existing methods either do not utilize the potential underlying structure in panel data or have limitations in the allowable treatment patterns. In this work, we propose and evaluate a new method that first partitions observations into disjoint clusters with similar treatment effects using a regression tree, and then leverages the (assumed) low-rank structure of the panel data to estimate the average treatment effect for each cluster. Our theoretical results establish the convergence of the resulting estimates to the true treatment effects. Computation experiments with semi-synthetic data show that our method achieves superior accuracy compared to alternative approaches, using a regression tree with no more than 40 leaves. Hence, our method provides more accurate and interpretable estimates than alternative methods.