pwc-archive/papers-with-abstracts huggingface dataset:
Hyperparameter Optimization in Machine Learning
Authors: Luca Franceschi, Michele Donini, Valerio Perrone, Aaron Klein, Cédric Archambeau, Matthias Seeger, Massimiliano Pontil, Paolo Frasconi
Date: 2024-10-30 00:00:00
Tasks: Hyperparameter Optimization, Meta-Learning, Neural Architecture Search

Hyperparameters are configuration variables controlling the behavior of machine learning algorithms. They are ubiquitous in machine learning and artificial intelligence and the choice of their values determines the effectiveness of systems based on these technologies. Manual hyperparameter search is often unsatisfactory and becomes infeasible when the number of hyperparameters is large. Automating the search is an important step towards advancing, streamlining, and systematizing machine learning, freeing researchers and practitioners alike from the burden of finding a good set of hyperparameters by trial and error. In this survey, we present a unified treatment of hyperparameter optimization, providing the reader with examples, insights into the state-of-the-art, and numerous links to further reading. We cover the main families of techniques to automate hyperparameter search, often referred to as hyperparameter optimization or tuning, including random and quasi-random search, bandit-, model-, population-, and gradient-based approaches. We further discuss extensions, including online, constrained, and multi-objective formulations, touch upon connections with other fields such as meta-learning and neural architecture search, and conclude with open questions and future research directions.
Dataset of polarimetric images of mechanically generated water surface waves coupled with surface elevation records by wave gauges linear array
Authors: Noam Ginio, Michael Lindenbaum, Barak Fishbain, Dan Liberzon
Date: 2024-10-30 00:00:00

Effective spatio-temporal measurements of water surface elevation (water waves) in laboratory experiments are essential for scientific and engineering research. Existing techniques are often cumbersome, computationally heavy and generally suffer from limited wavenumber/frequency response. To address these challenges a novel method was developed, using polarization filter equipped camera as the main sensor and Machine Learning (ML) algorithms for data processing [1,2]. The developed method training and evaluation was based on in-house made supervised dataset. Here we present this supervised dataset of polarimetric images of the water surface coupled with the water surface elevation measurements made by a linear array of resistance-type wave gauges (WG). The water waves were mechanically generated in a laboratory waves basin, and the polarimetric images were captured under an artificial light source. Meticulous camera and WGs calibration and instruments synchronization supported high spatio-temporal resolution. The data set covers several wavefield conditions, from simple monochromatic wave trains of various steepness, to irregular wavefield of JONSWAP prescribed spectral shape and several wave breaking scenarios. The dataset contains measurements repeated in several camera positions relative to the wave field propagation direction.
MILP-StuDio: MILP Instance Generation via Block Structure Decomposition
Authors: Haoyang Liu, Jie Wang, Wanbo Zhang, Zijie Geng, Yufei Kuang, Xijun Li, Bin Li, Yongdong Zhang, Feng Wu
Date: 2024-10-30 00:00:00

Mixed-integer linear programming (MILP) is one of the most popular mathematical formulations with numerous applications. In practice, improving the performance of MILP solvers often requires a large amount of high-quality data, which can be challenging to collect. Researchers thus turn to generation techniques to generate additional MILP instances. However, existing approaches do not take into account specific block structures -- which are closely related to the problem formulations -- in the constraint coefficient matrices (CCMs) of MILPs. Consequently, they are prone to generate computationally trivial or infeasible instances due to the disruptions of block structures and thus problem formulations. To address this challenge, we propose a novel MILP generation framework, called Block Structure Decomposition (MILP-StuDio), to generate high-quality instances by preserving the block structures. Specifically, MILP-StuDio begins by identifying the blocks in CCMs and decomposing the instances into block units, which serve as the building blocks of MILP instances. We then design three operators to construct new instances by removing, substituting, and appending block units in the original instances, enabling us to generate instances with flexible sizes. An appealing feature of MILP-StuDio is its strong ability to preserve the feasibility and computational hardness of the generated instances. Experiments on the commonly-used benchmarks demonstrate that using instances generated by MILP-StuDio is able to significantly reduce over 10% of the solving time for learning-based solvers.
Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach
Authors: Sung Wook Moon, Soohaeng Yoo Willow, Tae Hyeon Park, Seung Kyu Min, Chang Woo Myung
Date: 2024-10-30 00:00:00

Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed quantum-classical (MQC) methods, such as trajectory surface hopping (TSH), and their capacity to model correlated electron-nuclear dynamics efficiently, difficulties persist in managing nonadiabatic dynamics. Specifically, singularities at CIs and double-valued coupling elements result in discontinuities that disrupt the smoothness of predictive functions. Partial solutions have been provided by learning diabatic Hamiltonians with phaseless loss functions to these challenges. However, a definitive method for addressing the discontinuities caused by CIs and double-valued coupling elements has yet to be developed. Here, we introduce the phaseless coupling term, $\Delta^2$, derived from the square of the off-diagonal elements of the diabatic Hamiltonian in the state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham (SI-SA-REKS, briefly SSR)(2,2) formalism. This approach improves the stability and accuracy of the MLP model by addressing the issues arising from CI singularities and double-valued coupling functions. We apply this method to the penta-2,4-dieniminium cation (PSB3), demonstrating its effectiveness in improving MLP training for ML-based nonadiabatic dynamics. Our results show that the $\Delta^2$ based ML-ESMD method can reproduce ab initio ESMD simulations, underscoring its potential and efficiency for broader applications, particularly in large-scale and long-timescale ESMD simulations.
Solving Differential Equations with Constrained Learning
Authors: Viggo Moro, Luiz F. O. Chamon
Date: 2024-10-30 00:00:00

(Partial) differential equations (PDEs) are fundamental tools for describing natural phenomena, making their solution crucial in science and engineering. While traditional methods, such as the finite element method, provide reliable solutions, their accuracy is often tied to the use of computationally intensive fine meshes. Moreover, they do not naturally account for measurements or prior solutions, and any change in the problem parameters requires results to be fully recomputed. Neural network-based approaches, such as physics-informed neural networks and neural operators, offer a mesh-free alternative by directly fitting those models to the PDE solution. They can also integrate prior knowledge and tackle entire families of PDEs by simply aggregating additional training losses. Nevertheless, they are highly sensitive to hyperparameters such as collocation points and the weights associated with each loss. This paper addresses these challenges by developing a science-constrained learning (SCL) framework. It demonstrates that finding a (weak) solution of a PDE is equivalent to solving a constrained learning problem with worst-case losses. This explains the limitations of previous methods that minimize the expected value of aggregated losses. SCL also organically integrates structural constraints (e.g., invariances) and (partial) measurements or known solutions. The resulting constrained learning problems can be tackled using a practical algorithm that yields accurate solutions across a variety of PDEs, neural network architectures, and prior knowledge levels without extensive hyperparameter tuning and sometimes even at a lower computational cost.
Theoretical Investigations and Practical Enhancements on Tail Task Risk Minimization in Meta Learning
Authors: Yiqin Lv, Qi Wang, Dong Liang, Zheng Xie
Date: 2024-10-30 00:00:00
Tasks: Meta-Learning

Meta learning is a promising paradigm in the era of large models and task distributional robustness has become an indispensable consideration in real-world scenarios. Recent advances have examined the effectiveness of tail task risk minimization in fast adaptation robustness improvement \citep{wang2023simple}. This work contributes to more theoretical investigations and practical enhancements in the field. Specifically, we reduce the distributionally robust strategy to a max-min optimization problem, constitute the Stackelberg equilibrium as the solution concept, and estimate the convergence rate. In the presence of tail risk, we further derive the generalization bound, establish connections with estimated quantiles, and practically improve the studied strategy. Accordingly, extensive evaluations demonstrate the significance of our proposal and its scalability to multimodal large models in boosting robustness.
MALoRA: Mixture of Asymmetric Low-Rank Adaptation for Enhanced Multi-Task Learning
Authors: Xujia Wang, Haiyan Zhao, Shuo Wang, Hanqing Wang, Zhiyuan Liu
Date: 2024-10-30 00:00:00
Tasks: Computational Efficiency, Mixture-of-Experts, Multi-Task Learning, parameter-efficient fine-tuning

Parameter-Efficient Fine-Tuning (PEFT) methods like LoRA have significantly improved the adaptation of LLMs to downstream tasks in a resource-efficient manner. However, in multi-task scenarios, challenges such as training imbalance and the seesaw effect frequently emerge. Mixture-of-LoRA (MoLoRA), which combines LoRA with sparse Mixture-of-Experts, mitigates some of these issues by promoting task-specific learning across experts. Despite this, MoLoRA remains inefficient in terms of training speed, parameter utilization, and overall multi-task performance. In this paper, we propose Mixture of Asymmetric Low-Rank Adaptaion (MALoRA), a flexible fine-tuning framework that leverages asymmetric optimization across LoRA experts. MALoRA reduces the number of trainable parameters by 30% to 48%, increases training speed by 1.2x, and matches the computational efficiency of single-task LoRA models. Additionally, MALoRA addresses overfitting issues commonly seen in high-rank configurations, enhancing performance stability. Extensive experiments across diverse multi-task learning scenarios demonstrate that MALoRA consistently outperforms all baseline methods in both inter-domain and intra-domain tasks.
Unfolding Target Detection with State Space Model
Authors: Luca Jiang-Tao Yu, Chenshu Wu
Date: 2024-10-30 00:00:00
Tasks: model

Target detection is a fundamental task in radar sensing, serving as the precursor to any further processing for various applications. Numerous detection algorithms have been proposed. Classical methods based on signal processing, e.g., the most widely used CFAR, are challenging to tune and sensitive to environmental conditions. Deep learning-based methods can be more accurate and robust, yet usually lack interpretability and physical relevance. In this paper, we introduce a novel method that combines signal processing and deep learning by unfolding the CFAR detector with a state space model architecture. By reserving the CFAR pipeline yet turning its sophisticated configurations into trainable parameters, our method achieves high detection performance without manual parameter tuning, while preserving model interpretability. We implement a lightweight model of only 260K parameters and conduct real-world experiments for human target detection using FMCW radars. The results highlight the remarkable performance of the proposed method, outperforming CFAR and its variants by 10X in detection rate and false alarm rate. Our code is open-sourced here: https://github.com/aiot-lab/NeuroDet.
An Overview of Causal Inference using Kernel Embeddings
Authors: Dino Sejdinovic
Date: 2024-10-30 00:00:00
Tasks: Causal Inference

Kernel embeddings have emerged as a powerful tool for representing probability measures in a variety of statistical inference problems. By mapping probability measures into a reproducing kernel Hilbert space (RKHS), kernel embeddings enable flexible representations of complex relationships between variables. They serve as a mechanism for efficiently transferring the representation of a distribution downstream to other tasks, such as hypothesis testing or causal effect estimation. In the context of causal inference, the main challenges include identifying causal associations and estimating the average treatment effect from observational data, where confounding variables may obscure direct cause-and-effect relationships. Kernel embeddings provide a robust nonparametric framework for addressing these challenges. They allow for the representations of distributions of observational data and their seamless transformation into representations of interventional distributions to estimate relevant causal quantities. We overview recent research that leverages the expressiveness of kernel embeddings in tandem with causal inference.
Understanding Aggregations of Proper Learners in Multiclass Classification
Authors: Julian Asilis, Mikael Møller Høgsgaard, Grigoris Velegkas
Date: 2024-10-30 00:00:00
Tasks: Binary Classification, Classification

Multiclass learnability is known to exhibit a properness barrier: there are learnable classes which cannot be learned by any proper learner. Binary classification faces no such barrier for learnability, but a similar one for optimal learning, which can in general only be achieved by improper learners. Fortunately, recent advances in binary classification have demonstrated that this requirement can be satisfied using aggregations of proper learners, some of which are strikingly simple. This raises a natural question: to what extent can simple aggregations of proper learners overcome the properness barrier in multiclass classification? We give a positive answer to this question for classes which have finite Graph dimension, $d_G$. Namely, we demonstrate that the optimal binary learners of Hanneke, Larsen, and Aden-Ali et al. (appropriately generalized to the multiclass setting) achieve sample complexity $O\left(\frac{d_G + \ln(1 / \delta)}{\epsilon}\right)$. This forms a strict improvement upon the sample complexity of ERM. We complement this with a lower bound demonstrating that for certain classes of Graph dimension $d_G$, majorities of ERM learners require $\Omega \left( \frac{d_G + \ln(1 / \delta)}{\epsilon}\right)$ samples. Furthermore, we show that a single ERM requires $\Omega \left(\frac{d_G \ln(1 / \epsilon) + \ln(1 / \delta)}{\epsilon}\right)$ samples on such classes, exceeding the lower bound of Daniely et al. (2015) by a factor of $\ln(1 / \epsilon)$. For multiclass learning in full generality -- i.e., for classes of finite DS dimension but possibly infinite Graph dimension -- we give a strong refutation to these learning strategies, by exhibiting a learnable class which cannot be learned to constant error by any aggregation of a finite number of proper learners.
MIXAD: Memory-Induced Explainable Time Series Anomaly Detection
Authors: Minha Kim, Kishor Kumar Bhaumik, Amin Ahsan Ali, Simon S. Woo
Date: 2024-10-30 00:00:00
Tasks: Anomaly Detection, Time Series, Time Series Anomaly Detection

For modern industrial applications, accurately detecting and diagnosing anomalies in multivariate time series data is essential. Despite such need, most state-of-the-art methods often prioritize detection performance over model interpretability. Addressing this gap, we introduce MIXAD (Memory-Induced Explainable Time Series Anomaly Detection), a model designed for interpretable anomaly detection. MIXAD leverages a memory network alongside spatiotemporal processing units to understand the intricate dynamics and topological structures inherent in sensor relationships. We also introduce a novel anomaly scoring method that detects significant shifts in memory activation patterns during anomalies. Our approach not only ensures decent detection performance but also outperforms state-of-the-art baselines by 34.30% and 34.51% in interpretability metrics.
Extensional Properties of Recurrent Neural Networks
Authors: Evgeny Dantsin, Alexander Wolpert
Date: 2024-10-30 00:00:00
Tasks: Clustering

A property of a recurrent neural network (RNN) is called \emph{extensional} if, loosely speaking, it is a property of the function computed by the RNN rather than a property of the RNN algorithm. Many properties of interest in RNNs are extensional, for example, robustness against small changes of input or good clustering of inputs. Given an RNN, it is natural to ask whether it has such a property. We give a negative answer to the general question about testing extensional properties of RNNs. Namely, we prove a version of Rice's theorem for RNNs: any nontrivial extensional property of RNNs is undecidable.
Identifying Drift, Diffusion, and Causal Structure from Temporal Snapshots
Authors: Vincent Guan, Joseph Janssen, Hossein Rahmani, Andrew Warren, Stephen Zhang, Elina Robeva, Geoffrey Schiebinger
Date: 2024-10-30 00:00:00
Tasks: Image Generation, parameter estimation

Stochastic differential equations (SDEs) are a fundamental tool for modelling dynamic processes, including gene regulatory networks (GRNs), contaminant transport, financial markets, and image generation. However, learning the underlying SDE from data is a challenging task, especially if individual trajectories are not observable. Motivated by burgeoning research in single-cell datasets, we present the first comprehensive approach for jointly identifying the drift and diffusion of an SDE from its temporal marginals. Assuming linear drift and additive diffusion, we prove that these parameters are identifiable from marginals if and only if the initial distribution lacks any generalized rotational symmetries. We further prove that the causal graph of any SDE with additive diffusion can be recovered from the SDE parameters. To complement this theory, we adapt entropy-regularized optimal transport to handle anisotropic diffusion, and introduce APPEX (Alternating Projection Parameter Estimation from $X_0$), an iterative algorithm designed to estimate the drift, diffusion, and causal graph of an additive noise SDE, solely from temporal marginals. We show that APPEX iteratively decreases Kullback-Leibler divergence to the true solution, and demonstrate its effectiveness on simulated data from linear additive noise SDEs.
Enhancing binary classification: A new stacking method via leveraging computational geometry
Authors: Wei Wu, Liang Tang, Zhongjie Zhao, Chung-Piaw Teo
Date: 2024-10-30 00:00:00
Tasks: Binary Classification, Ensemble Learning

Stacking, a potent ensemble learning method, leverages a meta-model to harness the strengths of multiple base models, thereby enhancing prediction accuracy. Traditional stacking techniques typically utilize established learning models, such as logistic regression, as the meta-model. This paper introduces a novel approach that integrates computational geometry techniques, specifically solving the maximum weighted rectangle problem, to develop a new meta-model for binary classification. Our method is evaluated on multiple open datasets, with statistical analysis showing its stability and demonstrating improvements in accuracy compared to current state-of-the-art stacking methods with out-of-fold predictions. This new stacking method also boasts two significant advantages: enhanced interpretability and the elimination of hyperparameter tuning for the meta-model, thus increasing its practicality. These merits make our method highly applicable not only in stacking ensemble learning but also in various real-world applications, such as hospital health evaluation scoring and bank credit scoring systems, offering a fresh evaluation perspective.
Community search signatures as foundation features for human-centered geospatial modeling
Authors: Mimi Sun, Chaitanya Kamath, Mohit Agarwal, Arbaaz Muslim, Hector Yee, David Schottlander, Shailesh Bavadekar, Niv Efron, Shravya Shetty, Gautam Prasad
Date: 2024-10-30 00:00:00
Tasks: Community Search, Missing Values, Spatial Interpolation

Aggregated relative search frequencies offer a unique composite signal reflecting people's habits, concerns, interests, intents, and general information needs, which are not found in other readily available datasets. Temporal search trends have been successfully used in time series modeling across a variety of domains such as infectious diseases, unemployment rates, and retail sales. However, most existing applications require curating specialized datasets of individual keywords, queries, or query clusters, and the search data need to be temporally aligned with the outcome variable of interest. We propose a novel approach for generating an aggregated and anonymized representation of search interest as foundation features at the community level for geospatial modeling. We benchmark these features using spatial datasets across multiple domains. In zip codes with a population greater than 3000 that cover over 95% of the contiguous US population, our models for predicting missing values in a 20% set of holdout counties achieve an average $R^2$ score of 0.74 across 21 health variables, and 0.80 across 6 demographic and environmental variables. Our results demonstrate that these search features can be used for spatial predictions without strict temporal alignment, and that the resulting models outperform spatial interpolation and state of the art methods using satellite imagery features.
Exactly Minimax-Optimal Locally Differentially Private Sampling
Authors: Hyun-Young Park, Shahab Asoodeh, Si-Hyeon Lee
Date: 2024-10-30 00:00:00

The sampling problem under local differential privacy has recently been studied with potential applications to generative models, but a fundamental analysis of its privacy-utility trade-off (PUT) remains incomplete. In this work, we define the fundamental PUT of private sampling in the minimax sense, using the f-divergence between original and sampling distributions as the utility measure. We characterize the exact PUT for both finite and continuous data spaces under some mild conditions on the data distributions, and propose sampling mechanisms that are universally optimal for all f-divergences. Our numerical experiments demonstrate the superiority of our mechanisms over baselines, in terms of theoretical utilities for finite data space and of empirical utilities for continuous data space.
An Iterative Algorithm for Regularized Non-negative Matrix Factorizations
Authors: Steven E. Pav
Date: 2024-10-30 00:00:00

We generalize the non-negative matrix factorization algorithm of Lee and Seung to accept a weighted norm, and to support ridge and Lasso regularization. We recast the Lee and Seung multiplicative update as an additive update which does not get stuck on zero values. We apply the companion R package rnnmf to the problem of finding a reduced rank representation of a database of cocktails.