pwc-archive/papers-with-abstracts huggingface dataset:
Unsupervised Lead Sheet Generation via Semantic Compression
Authors: Zachary Novack, Nikita Srivatsan, Taylor Berg-Kirkpatrick, Julian McAuley
Date: 2023-10-16 00:00:00
Tasks: Music Compression, Music Generation, Semantic Compression

Lead sheets have become commonplace in generative music research, being used as an initial compressed representation for downstream tasks like multitrack music generation and automatic arrangement. Despite this, researchers have often fallen back on deterministic reduction methods (such as the skyline algorithm) to generate lead sheets when seeking paired lead sheets and full scores, with little attention being paid toward the quality of the lead sheets themselves and how they accurately reflect their orchestrated counterparts. To address these issues, we propose the problem of conditional lead sheet generation (i.e. generating a lead sheet given its full score version), and show that this task can be formulated as an unsupervised music compression task, where the lead sheet represents a compressed latent version of the score. We introduce a novel model, called Lead-AE, that models the lead sheets as a discrete subselection of the original sequence, using a differentiable top-k operator to allow for controllable local sparsity constraints. Across both automatic proxy tasks and direct human evaluations, we find that our method improves upon the established deterministic baseline and produces coherent reductions of large multitrack scores.
Wide Neural Networks as Gaussian Processes: Lessons from Deep Equilibrium Models
Date: 2023-10-16 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Gaussian Processes

Neural networks with wide layers have attracted significant attention due to their equivalence to Gaussian processes, enabling perfect fitting of training data while maintaining generalization performance, known as benign overfitting. However, existing results mainly focus on shallow or finite-depth networks, necessitating a comprehensive analysis of wide neural networks with infinite-depth layers, such as neural ordinary differential equations (ODEs) and deep equilibrium models (DEQs). In this paper, we specifically investigate the deep equilibrium model (DEQ), an infinite-depth neural network with shared weight matrices across layers. Our analysis reveals that as the width of DEQ layers approaches infinity, it converges to a Gaussian process, establishing what is known as the Neural Network and Gaussian Process (NNGP) correspondence. Remarkably, this convergence holds even when the limits of depth and width are interchanged, which is not observed in typical infinite-depth Multilayer Perceptron (MLP) networks. Furthermore, we demonstrate that the associated Gaussian vector remains non-degenerate for any pairwise distinct input data, ensuring a strictly positive smallest eigenvalue of the corresponding kernel matrix using the NNGP kernel. These findings serve as fundamental elements for studying the training and generalization of DEQs, laying the groundwork for future research in this area.
Exploring hyperelastic material model discovery for human brain cortex: multivariate analysis vs. artificial neural network approaches
Authors: Jixin Hou, Nicholas Filla, Xianyan Chen, Mir Jalil Razavi, Tianming Liu, Xianqiao Wang
Date: 2023-10-16 00:00:00
Tasks: Model Discovery, regression

Traditional computational methods, such as the finite element analysis, have provided valuable insights into uncovering the underlying mechanisms of brain physical behaviors. However, precise predictions of brain physics require effective constitutive models to represent the intricate mechanical properties of brain tissue. In this study, we aimed to identify the most favorable constitutive material model for human brain tissue. To achieve this, we applied artificial neural network and multiple regression methods to a generalization of widely accepted classic models, and compared the results obtained from these two approaches. To evaluate the applicability and efficacy of the model, all setups were kept consistent across both methods, except for the approach to prevent potential overfitting. Our results demonstrate that artificial neural networks are capable of automatically identifying accurate constitutive models from given admissible estimators. Nonetheless, the five-term and two-term neural network models trained under single-mode and multi-mode loading scenarios, were found to be suboptimal and could be further simplified into two-term and single-term, respectively, with higher accuracy using multiple regression. Our findings highlight the importance of hyperparameters for the artificial neural network and emphasize the necessity for detailed cross-validations of regularization parameters to ensure optimal selection at a global level in the development of material constitutive models. This study validates the applicability and accuracy of artificial neural network to automatically discover constitutive material models with proper regularization as well as the benefits in model simplification without compromising accuracy for traditional multivariable regression.
Statistical Barriers to Affine-equivariant Estimation
Authors: Zihao Chen, Yeshwanth Cherapanamjeri
Date: 2023-10-16 00:00:00

We investigate the quantitative performance of affine-equivariant estimators for robust mean estimation. As a natural stability requirement, the construction of such affine-equivariant estimators has been extensively studied in the statistics literature. We quantitatively evaluate these estimators under two outlier models which have been the subject of much recent work: the heavy-tailed and adversarial corruption settings. We establish lower bounds which show that affine-equivariance induces a strict degradation in recovery error with quantitative rates degrading by a factor of $\sqrt{d}$ in both settings. We find that classical estimators such as the Tukey median (Tukey '75) and Stahel-Donoho estimator (Stahel '81 and Donoho '82) are either quantitatively sub-optimal even within the class of affine-equivariant estimators or lack any quantitative guarantees. On the other hand, recent estimators with strong quantitative guarantees are not affine-equivariant or require additional distributional assumptions to achieve it. We remedy this by constructing a new affine-equivariant estimator which nearly matches our lower bound. Our estimator is based on a novel notion of a high-dimensional median which may be of independent interest. Notably, our results are applicable more broadly to any estimator whose performance is evaluated in the Mahalanobis norm which, for affine-equivariant estimators, corresponds to an evaluation in Euclidean norm on isotropic distributions.
Mori-Zwanzig latent space Koopman closure for nonlinear autoencoder
Authors: Priyam Gupta, Peter J. Schmid, Denis Sipp, Taraneh Sayadi, Georgios Rigas
Date: 2023-10-16 00:00:00
Tasks: Dimensionality Reduction

The Koopman operator presents an attractive approach to achieve global linearization of nonlinear systems, making it a valuable method for simplifying the understanding of complex dynamics. While data-driven methodologies have exhibited promise in approximating finite Koopman operators, they grapple with various challenges, such as the judicious selection of observables, dimensionality reduction, and the ability to predict complex system behaviours accurately. This study presents a novel approach termed Mori-Zwanzig autoencoder (MZ-AE) to robustly approximate the Koopman operator in low-dimensional spaces. The proposed method leverages a nonlinear autoencoder to extract key observables for approximating a finite invariant Koopman subspace and integrates a non-Markovian correction mechanism using the Mori-Zwanzig formalism. Consequently, this approach yields an approximate closure of the dynamics within the latent manifold of the nonlinear autoencoder, thereby enhancing the accuracy and stability of the Koopman operator approximation. Demonstrations showcase the technique's improved predictive capability for flow around a cylinder. It also provides a low dimensional approximation for Kuramoto-Sivashinsky (KS) with promising short-term predictability and robust long-term statistical performance. By bridging the gap between data-driven techniques and the mathematical foundations of Koopman theory, MZ-AE offers a promising avenue for improved understanding and prediction of complex nonlinear dynamics.
Fast Adversarial Label-Flipping Attack on Tabular Data
Authors: Xinglong Chang, Gillian Dobbie, Jörg Wicker
Date: 2023-10-16 00:00:00

Machine learning models are increasingly used in fields that require high reliability such as cybersecurity. However, these models remain vulnerable to various attacks, among which the adversarial label-flipping attack poses significant threats. In label-flipping attacks, the adversary maliciously flips a portion of training labels to compromise the machine learning model. This paper raises significant concerns as these attacks can camouflage a highly skewed dataset as an easily solvable classification problem, often misleading machine learning practitioners into lower defenses and miscalculations of potential risks. This concern amplifies in tabular data settings, where identifying true labels requires expertise, allowing malicious label-flipping attacks to easily slip under the radar. To demonstrate this risk is inherited in the adversary's objective, we propose FALFA (Fast Adversarial Label-Flipping Attack), a novel efficient attack for crafting adversarial labels. FALFA is based on transforming the adversary's objective and employs linear programming to reduce computational complexity. Using ten real-world tabular datasets, we demonstrate FALFA's superior attack potential, highlighting the need for robust defenses against such threats.
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
Authors: Xiang Fu, Tian Xie, Andrew S. Rosen, Tommi Jaakkola, Jake Smith
Date: 2023-10-16 00:00:00
Tasks: Denoising, Diversity, valid

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.
A representation learning approach to probe for dynamical dark energy in matter power spectra
Authors: Davide Piras, Lucas Lombriser
Date: 2023-10-16 00:00:00
Tasks: Representation Learning, Symbolic Regression

We present DE-VAE, a variational autoencoder (VAE) architecture to search for a compressed representation of dynamical dark energy (DE) models in observational studies of the cosmic large-scale structure. DE-VAE is trained on matter power spectra boosts generated at wavenumbers $k\in(0.01-2.5) \ h/\rm{Mpc}$ and at four redshift values $z\in(0.1,0.48,0.78,1.5)$ for the most typical dynamical DE parametrization with two extra parameters describing an evolving DE equation of state. The boosts are compressed to a lower-dimensional representation, which is concatenated with standard cold dark matter (CDM) parameters and then mapped back to reconstructed boosts; both the compression and the reconstruction components are parametrized as neural networks. Remarkably, we find that a single latent parameter is sufficient to predict 95% (99%) of DE power spectra generated over a broad range of cosmological parameters within $1\sigma$ ($2\sigma$) of a Gaussian error which includes cosmic variance, shot noise and systematic effects for a Stage IV-like survey. This single parameter shows a high mutual information with the two DE parameters, and these three variables can be linked together with an explicit equation through symbolic regression. Considering a model with two latent variables only marginally improves the accuracy of the predictions, and adding a third latent variable has no significant impact on the model's performance. We discuss how the DE-VAE architecture can be extended from a proof of concept to a general framework to be employed in the search for a common lower-dimensional parametrization of a wide range of beyond-$\Lambda$CDM models and for different cosmological datasets. Such a framework could then both inform the development of cosmological surveys by targeting optimal probes, and provide theoretical insight into the common phenomenological aspects of beyond-$\Lambda$CDM models.
Transparent Anomaly Detection via Concept-based Explanations
Authors: Laya Rafiee Sevyeri, Ivaxi Sheth, Farhood Farahnak, Samira Ebrahimi Kahou, Shirin Abbasinejad Enger
Date: 2023-10-16 00:00:00
Tasks: Anomaly Detection, Classification, Gender Classification, image-classification, Image Classification

Advancements in deep learning techniques have given a boost to the performance of anomaly detection. However, real-world and safety-critical applications demand a level of transparency and reasoning beyond accuracy. The task of anomaly detection (AD) focuses on finding whether a given sample follows the learned distribution. Existing methods lack the ability to reason with clear explanations for their outcomes. Hence to overcome this challenge, we propose Transparent {A}nomaly Detection {C}oncept {E}xplanations (ACE). ACE is able to provide human interpretable explanations in the form of concepts along with anomaly prediction. To the best of our knowledge, this is the first paper that proposes interpretable by-design anomaly detection. In addition to promoting transparency in AD, it allows for effective human-model interaction. Our proposed model shows either higher or comparable results to black-box uninterpretable models. We validate the performance of ACE across three realistic datasets - bird classification on CUB-200-2011, challenging histopathology slide image classification on TIL-WSI-TCGA, and gender classification on CelebA. We further demonstrate that our concept learning paradigm can be seamlessly integrated with other classification-based AD methods.
Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells
Authors: Arsen Sultanov, Jean-Claude Crivello, Tabea Rebafka, Nataliya Sokolovska
Date: 2023-10-16 00:00:00
Tasks: Denoising

The discovery of new functional and stable materials is a big challenge due to its complexity. This work aims at the generation of new crystal structures with desired properties, such as chemical stability and specified chemical composition, by using machine learning generative models. Compared to the generation of molecules, crystal structures pose new difficulties arising from the periodic nature of the crystal and from the specific symmetry constraints related to the space group. In this work, score-based probabilistic models based on annealed Langevin dynamics, which have shown excellent performance in various applications, are adapted to the task of crystal generation. The novelty of the presented approach resides in the fact that the lattice of the crystal cell is not fixed. During the training of the model, the lattice is learned from the available data, whereas during the sampling of a new chemical structure, two denoising processes are used in parallel to generate the lattice along the generation of the atomic positions. A multigraph crystal representation is introduced that respects symmetry constraints, yielding computational advantages and a better quality of the sampled structures. We show that our model is capable of generating new candidate structures in any chosen chemical system and crystal group without any additional training. To illustrate the functionality of the proposed method, a comparison of our model to other recent generative models, based on descriptor-based metrics, is provided.
Enhancing ML model accuracy for Digital VLSI circuits using diffusion models: A study on synthetic data generation
Authors: Prasha Srivastava, Pawan Kumar, Zia Abbas
Date: 2023-10-15 00:00:00
Tasks: Data Augmentation, Image Generation, Synthetic Data Generation

Generative AI has seen remarkable growth over the past few years, with diffusion models being state-of-the-art for image generation. This study investigates the use of diffusion models in generating artificial data generation for electronic circuits for enhancing the accuracy of subsequent machine learning models in tasks such as performance assessment, design, and testing when training data is usually known to be very limited. We utilize simulations in the HSPICE design environment with 22nm CMOS technology nodes to obtain representative real training data for our proposed diffusion model. Our results demonstrate the close resemblance of synthetic data using diffusion model to real data. We validate the quality of generated data, and demonstrate that data augmentation certainly effective in predictive analysis of VLSI design for digital circuits.
VeRA: Vector-based Random Matrix Adaptation
Authors: Dawid J. Kopiczko, Tijmen Blankevoort, Yuki M. Asano
Date: 2023-10-17 00:00:00
Tasks: image-classification, Image Classification, Instruction Following

Low-rank adapation (LoRA) is a popular method that reduces the number of trainable parameters when finetuning large language models, but still faces acute storage challenges when scaling to even larger models or deploying numerous per-user or per-task adapted models. In this work, we present Vector-based Random Matrix Adaptation (VeRA), which significantly reduces the number of trainable parameters compared to LoRA, yet maintains the same performance. It achieves this by using a single pair of low-rank matrices shared across all layers and learning small scaling vectors instead. We demonstrate its effectiveness on the GLUE and E2E benchmarks, image classification tasks, and show its application in instruction-tuning of 7B and 13B language models.
BitNet: Scaling 1-bit Transformers for Large Language Models
Authors: Hongyu Wang, Shuming Ma, Li Dong, Shaohan Huang, Huaijie Wang, Lingxiao Ma, Fan Yang, Ruiping Wang, Yi Wu, Furu Wei
Date: 2023-10-17 00:00:00
Tasks: Language Modeling, Language Modelling, Quantization

The increasing size of large language models has posed challenges for deployment and raised concerns about environmental impact due to high energy consumption. In this work, we introduce BitNet, a scalable and stable 1-bit Transformer architecture designed for large language models. Specifically, we introduce BitLinear as a drop-in replacement of the nn.Linear layer in order to train 1-bit weights from scratch. Experimental results on language modeling show that BitNet achieves competitive performance while substantially reducing memory footprint and energy consumption, compared to state-of-the-art 8-bit quantization methods and FP16 Transformer baselines. Furthermore, BitNet exhibits a scaling law akin to full-precision Transformers, suggesting its potential for effective scaling to even larger language models while maintaining efficiency and performance benefits.
An Empirical Study of Translation Hypothesis Ensembling with Large Language Models
Authors: António Farinhas, José G. C. de Souza, André F. T. Martins
Date: 2023-10-17 00:00:00
Tasks: Diversity, Machine Translation, Reranking, Translation

Large language models (LLMs) are becoming a one-fits-many solution, but they sometimes hallucinate or produce unreliable output. In this paper, we investigate how hypothesis ensembling can improve the quality of the generated text for the specific problem of LLM-based machine translation. We experiment with several techniques for ensembling hypotheses produced by LLMs such as ChatGPT, LLaMA, and Alpaca. We provide a comprehensive study along multiple dimensions, including the method to generate hypotheses (multiple prompts, temperature-based sampling, and beam search) and the strategy to produce the final translation (instruction-based, quality-based reranking, and minimum Bayes risk (MBR) decoding). Our results show that MBR decoding is a very effective method, that translation quality can be improved using a small number of samples, and that instruction tuning has a strong impact on the relation between the diversity of the hypotheses and the sampling temperature.
Robust Wake-Up Word Detection by Two-stage Multi-resolution Ensembles
Authors: Fernando López, Jordi Luque, Carlos Segura, Pablo Gómez
Date: 2023-10-17 00:00:00

Voice-based interfaces rely on a wake-up word mechanism to initiate communication with devices. However, achieving a robust, energy-efficient, and fast detection remains a challenge. This paper addresses these real production needs by enhancing data with temporal alignments and using detection based on two phases with multi-resolution. It employs two models: a lightweight on-device model for real-time processing of the audio stream and a verification model on the server-side, which is an ensemble of heterogeneous architectures that refine detection. This scheme allows the optimization of two operating points. To protect privacy, audio features are sent to the cloud instead of raw audio. The study investigated different parametric configurations for feature extraction to select one for on-device detection and another for the verification model. Furthermore, thirteen different audio classifiers were compared in terms of performance and inference time. The proposed ensemble outperforms our stronger classifier in every noise condition.
DialogueLLM: Context and Emotion Knowledge-Tuned Large Language Models for Emotion Recognition in Conversations
Authors: Yazhou Zhang, Mengyao Wang, Youxi Wu, Prayag Tiwari, Qiuchi Li, Benyou Wang, Jing Qin
Date: 2023-10-17 00:00:00
Tasks: Benchmarking, Emotion Recognition, GPU

Large language models (LLMs) and their variants have shown extraordinary efficacy across numerous downstream natural language processing (NLP) tasks, which has presented a new vision for the development of NLP. Despite their remarkable performance in natural language generating (NLG), LLMs lack a distinct focus on the emotion understanding domain. As a result, using LLMs for emotion recognition may lead to suboptimal and inadequate precision. Another limitation of LLMs is that they are typical trained without leveraging multi-modal information. To overcome these limitations, we propose DialogueLLM, a context and emotion knowledge tuned LLM that is obtained by fine-tuning LLaMA models with 13,638 multi-modal (i.e., texts and videos) emotional dialogues. The visual information is considered as the supplementary knowledge to construct high-quality instructions. We offer a comprehensive evaluation of our proposed model on three benchmarking emotion recognition in conversations (ERC) datasets and compare the results against the SOTA baselines and other SOTA LLMs. Additionally, DialogueLLM-7B can be easily trained using LoRA on a 40GB A100 GPU in 5 hours, facilitating reproducibility for other researchers.