pwc-archive/papers-with-abstracts huggingface dataset:
SHViT: Single-Head Vision Transformer with Memory Efficient Macro Design
Authors: Seokju Yun, Youngmin Ro
Date: 2024-01-29 00:00:00
Proceeding: CVPR 2024 1
Tasks: CPU, GPU, Image Classification, Instance Segmentation, object-detection, Object Detection

Recently, efficient Vision Transformers have shown great performance with low latency on resource-constrained devices. Conventionally, they use 4x4 patch embeddings and a 4-stage structure at the macro level, while utilizing sophisticated attention with multi-head configuration at the micro level. This paper aims to address computational redundancy at all design levels in a memory-efficient manner. We discover that using larger-stride patchify stem not only reduces memory access costs but also achieves competitive performance by leveraging token representations with reduced spatial redundancy from the early stages. Furthermore, our preliminary analyses suggest that attention layers in the early stages can be substituted with convolutions, and several attention heads in the latter stages are computationally redundant. To handle this, we introduce a single-head attention module that inherently prevents head redundancy and simultaneously boosts accuracy by parallelly combining global and local information. Building upon our solutions, we introduce SHViT, a Single-Head Vision Transformer that obtains the state-of-the-art speed-accuracy tradeoff. For example, on ImageNet-1k, our SHViT-S4 is 3.3x, 8.1x, and 2.4x faster than MobileViTv2 x1.0 on GPU, CPU, and iPhone12 mobile device, respectively, while being 1.3% more accurate. For object detection and instance segmentation on MS COCO using Mask-RCNN head, our model achieves performance comparable to FastViT-SA12 while exhibiting 3.8x and 2.0x lower backbone latency on GPU and mobile device, respectively.
Effect of Weight Quantization on Learning Models by Typical Case Analysis
Authors: Shuhei Kashiwamura, Ayaka Sakata, Masaaki Imaizumi
Date: 2024-01-30 00:00:00
Tasks: Quantization

This paper examines the quantization methods used in large-scale data analysis models and their hyperparameter choices. The recent surge in data analysis scale has significantly increased computational resource requirements. To address this, quantizing model weights has become a prevalent practice in data analysis applications such as deep learning. Quantization is particularly vital for deploying large models on devices with limited computational resources. However, the selection of quantization hyperparameters, like the number of bits and value range for weight quantization, remains an underexplored area. In this study, we employ the typical case analysis from statistical physics, specifically the replica method, to explore the impact of hyperparameters on the quantization of simple learning models. Our analysis yields three key findings: (i) an unstable hyperparameter phase, known as replica symmetry breaking, occurs with a small number of bits and a large quantization width; (ii) there is an optimal quantization width that minimizes error; and (iii) quantization delays the onset of overparameterization, helping to mitigate overfitting as indicated by the double descent phenomenon. We also discover that non-uniform quantization can enhance stability. Additionally, we develop an approximate message-passing algorithm to validate our theoretical results.
ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models
Authors: Aline Hartgers, Ramil Nugmanov, Kostiantyn Chernichenko, Joerg Kurt Wegner
Date: 2024-01-30 00:00:00
Tasks: Specificity

Chemical reactivity models are developed to predict chemical reaction outcomes in the form of classification (success/failure) or regression (product yield) tasks. The vast majority of the reported models are trained solely on chemical information such as reactants, products, reagents, and solvents, but not on the details of a synthetic protocol. Herein incorporation of procedural text with the aim to augment the Graphormer reactivity model and improve its accuracy is presented. Two major approaches are used: training an adapter Graphormer model that is provided with a GPT-2-derived latent representation of the text procedure (ReacLLaMA-Adapter) and labeling an unlabeled part of a dataset with the LLaMA 2 model followed by training the Graphormer on an extended dataset (Zero-Shot Labeling ReacLLaMA). Both methodologies enhance the discernment of unpromising reactions, thereby providing more accurate models with improved specificity.
Adaptive Experiment Design with Synthetic Controls
Authors: Alihan Hüyük, Zhaozhi Qian, Mihaela van der Schaar
Date: 2024-01-30 00:00:00

Clinical trials are typically run in order to understand the effects of a new treatment on a given population of patients. However, patients in large populations rarely respond the same way to the same treatment. This heterogeneity in patient responses necessitates trials that investigate effects on multiple subpopulations - especially when a treatment has marginal or no benefit for the overall population but might have significant benefit for a particular subpopulation. Motivated by this need, we propose Syntax, an exploratory trial design that identifies subpopulations with positive treatment effect among many subpopulations. Syntax is sample efficient as it (i) recruits and allocates patients adaptively and (ii) estimates treatment effects by forming synthetic controls for each subpopulation that combines control samples from other subpopulations. We validate the performance of Syntax and provide insights into when it might have an advantage over conventional trial designs through experiments.
Data-Driven Discovery of PDEs via the Adjoint Method
Authors: Mohsen Sadr, Tony Tohme, Kamal Youcef-Toumi
Date: 2024-01-30 00:00:00

In this work, we present an adjoint-based method for discovering the underlying governing partial differential equations (PDEs) given data. The idea is to consider a parameterized PDE in a general form and formulate a PDE-constrained optimization problem aimed at minimizing the error of the PDE solution from data. Using variational calculus, we obtain an evolution equation for the Lagrange multipliers (adjoint equations) allowing us to compute the gradient of the objective function with respect to the parameters of PDEs given data in a straightforward manner. In particular, we consider a family of parameterized PDEs encompassing linear, nonlinear, and spatial derivative candidate terms, and elegantly derive the corresponding adjoint equations. We show the efficacy of the proposed approach in identifying the form of the PDE up to machine accuracy, enabling the accurate discovery of PDEs from data. We also compare its performance with the famous PDE Functional Identification of Nonlinear Dynamics method known as PDE-FIND (Rudy et al., 2017), on both smooth and noisy data sets. Even though the proposed adjoint method relies on forward/backward solvers, it outperforms PDE-FIND for large data sets thanks to the analytic expressions for gradients of the cost function with respect to each PDE parameter.
A large dataset curation and benchmark for drug target interaction
Authors: Alex Golts, Vadim Ratner, Yoel Shoshan, Moshe Raboh, Sagi Polaczek, Michal Ozery-Flato, Daniel Shats, Liam Hazan, Sivan Ravid, Efrat Hexter
Date: 2024-01-30 00:00:00
Tasks: Drug Discovery

Bioactivity data plays a key role in drug discovery and repurposing. The resource-demanding nature of \textit{in vitro} and \textit{in vivo} experiments, as well as the recent advances in data-driven computational biochemistry research, highlight the importance of \textit{in silico} drug target interaction (DTI) prediction approaches. While numerous large public bioactivity data sources exist, research in the field could benefit from better standardization of existing data resources. At present, different research works that share similar goals are often difficult to compare properly because of different choices of data sources and train/validation/test split strategies. Additionally, many works are based on small data subsets, leading to results and insights of possible limited validity. In this paper we propose a way to standardize and represent efficiently a very large dataset curated from multiple public sources, split the data into train, validation and test sets based on different meaningful strategies, and provide a concrete evaluation protocol to accomplish a benchmark. We analyze the proposed data curation, prove its usefulness and validate the proposed benchmark through experimental studies based on an existing neural network model.
Learning Domain-Independent Green's Function For Elliptic Partial Differential Equations
Authors: Pawan Negi, Maggie Cheng, Mahesh Krishnamurthy, Wenjun Ying, Shuwang Li
Date: 2024-01-30 00:00:00

Green's function characterizes a partial differential equation (PDE) and maps its solution in the entire domain as integrals. Finding the analytical form of Green's function is a non-trivial exercise, especially for a PDE defined on a complex domain or a PDE with variable coefficients. In this paper, we propose a novel boundary integral network to learn the domain-independent Green's function, referred to as BIN-G. We evaluate the Green's function in the BIN-G using a radial basis function (RBF) kernel-based neural network. We train the BIN-G by minimizing the residual of the PDE and the mean squared errors of the solutions to the boundary integral equations for prescribed test functions. By leveraging the symmetry of the Green's function and controlling refinements of the RBF kernel near the singularity of the Green function, we demonstrate that our numerical scheme enables fast training and accurate evaluation of the Green's function for PDEs with variable coefficients. The learned Green's function is independent of the domain geometries, forcing terms, and boundary conditions in the boundary integral formulation. Numerical experiments verify the desired properties of the method and the expected accuracy for the two-dimensional Poisson and Helmholtz equations with variable coefficients.
Systematically Assessing the Security Risks of AI/ML-enabled Connected Healthcare Systems
Authors: Mohammed Elnawawy, Mohammadreza Hallajiyan, Gargi Mitra, Shahrear Iqbal, Karthik Pattabiraman
Date: 2024-01-30 00:00:00

The adoption of machine-learning-enabled systems in the healthcare domain is on the rise. While the use of ML in healthcare has several benefits, it also expands the threat surface of medical systems. We show that the use of ML in medical systems, particularly connected systems that involve interfacing the ML engine with multiple peripheral devices, has security risks that might cause life-threatening damage to a patient's health in case of adversarial interventions. These new risks arise due to security vulnerabilities in the peripheral devices and communication channels. We present a case study where we demonstrate an attack on an ML-enabled blood glucose monitoring system by introducing adversarial data points during inference. We show that an adversary can achieve this by exploiting a known vulnerability in the Bluetooth communication channel connecting the glucose meter with the ML-enabled app. We further show that state-of-the-art risk assessment techniques are not adequate for identifying and assessing these new risks. Our study highlights the need for novel risk analysis methods for analyzing the security of AI-enabled connected health devices.
Personalized Differential Privacy for Ridge Regression
Authors: Krishna Acharya, Franziska Boenisch, Rakshit Naidu, Juba Ziani
Date: 2024-01-30 00:00:00
Tasks: regression

The increased application of machine learning (ML) in sensitive domains requires protecting the training data through privacy frameworks, such as differential privacy (DP). DP requires to specify a uniform privacy level $\varepsilon$ that expresses the maximum privacy loss that each data point in the entire dataset is willing to tolerate. Yet, in practice, different data points often have different privacy requirements. Having to set one uniform privacy level is usually too restrictive, often forcing a learner to guarantee the stringent privacy requirement, at a large cost to accuracy. To overcome this limitation, we introduce our novel Personalized-DP Output Perturbation method (PDP-OP) that enables to train Ridge regression models with individual per data point privacy levels. We provide rigorous privacy proofs for our PDP-OP as well as accuracy guarantees for the resulting model. This work is the first to provide such theoretical accuracy guarantees when it comes to personalized DP in machine learning, whereas previous work only provided empirical evaluations. We empirically evaluate PDP-OP on synthetic and real datasets and with diverse privacy distributions. We show that by enabling each data point to specify their own privacy requirement, we can significantly improve the privacy-accuracy trade-offs in DP. We also show that PDP-OP outperforms the personalized privacy techniques of Jorgensen et al. (2015).
Explainable data-driven modeling via mixture of experts: towards effective blending of grey and black-box models
Authors: Jessica Leoni, Valentina Breschi, Simone Formentin, Mara Tanelli
Date: 2024-01-30 00:00:00
Tasks: Mixture-of-Experts

Traditional models grounded in first principles often struggle with accuracy as the system's complexity increases. Conversely, machine learning approaches, while powerful, face challenges in interpretability and in handling physical constraints. Efforts to combine these models often often stumble upon difficulties in finding a balance between accuracy and complexity. To address these issues, we propose a comprehensive framework based on a "mixture of experts" rationale. This approach enables the data-based fusion of diverse local models, leveraging the full potential of first-principle-based priors. Our solution allows independent training of experts, drawing on techniques from both machine learning and system identification, and it supports both collaborative and competitive learning paradigms. To enhance interpretability, we penalize abrupt variations in the expert's combination. Experimental results validate the effectiveness of our approach in producing an interpretable combination of models closely resembling the target phenomena.
Quantum time dynamics mediated by the Yang-Baxter equation and artificial neural networks
Authors: Sahil Gulania, Yuri Alexeev, Stephen K. Gray, Bo Peng, Niranjan Govind
Date: 2024-01-30 00:00:00

Quantum computing shows great potential, but errors pose a significant challenge. This study explores new strategies for mitigating quantum errors using artificial neural networks (ANN) and the Yang-Baxter equation (YBE). Unlike traditional error mitigation methods, which are computationally intensive, we investigate artificial error mitigation. We developed a novel method that combines ANN for noise mitigation combined with the YBE to generate noisy data. This approach effectively reduces noise in quantum simulations, enhancing the accuracy of the results. The YBE rigorously preserves quantum correlations and symmetries in spin chain simulations in certain classes of integrable lattice models, enabling effective compression of quantum circuits while retaining linear scalability with the number of qubits. This compression facilitates both full and partial implementations, allowing the generation of noisy quantum data on hardware alongside noiseless simulations using classical platforms. By introducing controlled noise through the YBE, we enhance the dataset for error mitigation. We train an ANN model on partial data from quantum simulations, demonstrating its effectiveness in mitigating errors in time-evolving quantum states, providing a scalable framework to enhance quantum computation fidelity, particularly in noisy intermediate-scale quantum (NISQ) systems. We demonstrate the efficacy of this approach by performing quantum time dynamics simulations using the Heisenberg XY Hamiltonian on real quantum devices.
Dynamical Survival Analysis with Controlled Latent States
Authors: Linus Bleistein, Van-Tuan Nguyen, Adeline Fermanian, Agathe Guilloux
Date: 2024-01-30 00:00:00
Tasks: Management, Survival Analysis, Time Series

We consider the task of learning individual-specific intensities of counting processes from a set of static variables and irregularly sampled time series. We introduce a novel modelization approach in which the intensity is the solution to a controlled differential equation. We first design a neural estimator by building on neural controlled differential equations. In a second time, we show that our model can be linearized in the signature space under sufficient regularity conditions, yielding a signature-based estimator which we call CoxSig. We provide theoretical learning guarantees for both estimators, before showcasing the performance of our models on a vast array of simulated and real-world datasets from finance, predictive maintenance and food supply chain management.
Outline of an Independent Systematic Blackbox Test for ML-based Systems
Authors: Hans-Werner Wiesbrock, Jürgen Großmann
Date: 2024-01-30 00:00:00

This article proposes a test procedure that can be used to test ML models and ML-based systems independently of the actual training process. In this way, the typical quality statements such as accuracy and precision of these models and system can be verified independently, taking into account their black box character and the immanent stochastic properties of ML models and their training data. The article presents first results from a set of test experiments and suggest extensions to existing test methods reflecting the stochastic nature of ML models and ML-based systems.
Retrieval Augmented Deep Anomaly Detection for Tabular Data
Authors: Hugo Thimonier, Fabrice Popineau, Arpad Rimmel, Bich-Liên Doan
Date: 2024-01-30 00:00:00
Tasks: Anomaly Detection, Retrieval

Deep learning for tabular data has garnered increasing attention in recent years, yet employing deep models for structured data remains challenging. While these models excel with unstructured data, their efficacy with structured data has been limited. Recent research has introduced retrieval-augmented models to address this gap, demonstrating promising results in supervised tasks such as classification and regression. In this work, we investigate using retrieval-augmented models for anomaly detection on tabular data. We propose a reconstruction-based approach in which a transformer model learns to reconstruct masked features of \textit{normal} samples. We test the effectiveness of KNN-based and attention-based modules to select relevant samples to help in the reconstruction process of the target sample. Our experiments on a benchmark of 31 tabular datasets reveal that augmenting this reconstruction-based anomaly detection (AD) method with sample-sample dependencies via retrieval modules significantly boosts performance. The present work supports the idea that retrieval module are useful to augment any deep AD method to enhance anomaly detection on tabular data.
Forecasting VIX using Bayesian Deep Learning
Authors: Héctor J. Hortúa, Andrés Mora-Valencia
Date: 2024-01-30 00:00:00
Tasks: Deep Learning, Probabilistic Deep Learning

Recently, deep learning techniques are gradually replacing traditional statistical and machine learning models as the first choice for price forecasting tasks. In this paper, we leverage probabilistic deep learning for inferring the volatility index VIX. We employ the probabilistic counterpart of WaveNet, Temporal Convolutional Network (TCN), and Transformers. We show that TCN outperforms all models with an RMSE around 0.189. In addition, it has been well known that modern neural networks provide inaccurate uncertainty estimates. For solving this problem, we use the standard deviation scaling to calibrate the networks. Furthermore, we found out that MNF with Gaussian prior outperforms Reparameterization Trick and Flipout models in terms of precision and uncertainty predictions. Finally, we claim that MNF with Cauchy and LogUniform prior distributions yield well calibrated TCN and WaveNet networks being the former that best infer the VIX values.
Enhancing Gaussian Process Surrogates for Optimization and Posterior Approximation via Random Exploration
Authors: Hwanwoo Kim, Daniel Sanz-Alonso
Date: 2024-01-30 00:00:00
Tasks: Bayesian Inference, Bayesian Optimization

This paper proposes novel noise-free Bayesian optimization strategies that rely on a random exploration step to enhance the accuracy of Gaussian process surrogate models. The new algorithms retain the ease of implementation of the classical GP-UCB algorithm, but the additional random exploration step accelerates their convergence, nearly achieving the optimal convergence rate. Furthermore, to facilitate Bayesian inference with an intractable likelihood, we propose to utilize optimization iterates for maximum a posteriori estimation to build a Gaussian process surrogate model for the unnormalized log-posterior density. We provide bounds for the Hellinger distance between the true and the approximate posterior distributions in terms of the number of design points. We demonstrate the effectiveness of our Bayesian optimization algorithms in non-convex benchmark objective functions, in a machine learning hyperparameter tuning problem, and in a black-box engineering design problem. The effectiveness of our posterior approximation approach is demonstrated in two Bayesian inference problems for parameters of dynamical systems.
Data organization limits the predictability of binary classification
Authors: Fei Jing, Zi-Ke Zhang, Yi-Cheng Zhang, Qingpeng Zhang
Date: 2024-01-30 00:00:00
Tasks: Binary Classification, Classification, Feature Engineering

The structure of data organization is widely recognized as having a substantial influence on the efficacy of machine learning algorithms, particularly in binary classification tasks. Our research provides a theoretical framework suggesting that the maximum potential of binary classifiers on a given dataset is primarily constrained by the inherent qualities of the data. Through both theoretical reasoning and empirical examination, we employed standard objective functions, evaluative metrics, and binary classifiers to arrive at two principal conclusions. Firstly, we show that the theoretical upper bound of binary classification performance on actual datasets can be theoretically attained. This upper boundary represents a calculable equilibrium between the learning loss and the metric of evaluation. Secondly, we have computed the precise upper bounds for three commonly used evaluation metrics, uncovering a fundamental uniformity with our overarching thesis: the upper bound is intricately linked to the dataset's characteristics, independent of the classifier in use. Additionally, our subsequent analysis uncovers a detailed relationship between the upper limit of performance and the level of class overlap within the binary classification data. This relationship is instrumental for pinpointing the most effective feature subsets for use in feature engineering.