pwc-archive/papers-with-abstracts huggingface dataset:
Towards the Best Solution for Complex System Reliability: Can Statistics Outperform Machine Learning?
Authors: Maria Luz Gamiz, Fernando Navas-Gomez, Rafael Nozal-Cañadas, Rocio Raya-Miranda
Date: 2024-10-05 00:00:00

Studying the reliability of complex systems using machine learning techniques involves facing a series of technical and practical challenges, ranging from the intrinsic nature of the system and data to the difficulties in modeling and effectively deploying models in real-world scenarios. This study compares the effectiveness of classical statistical techniques and machine learning methods for improving complex system analysis in reliability assessments. We aim to demonstrate that classical statistical algorithms often yield more precise and interpretable results than black-box machine learning approaches in many practical applications. The evaluation is conducted using both real-world data and simulated scenarios. We report the results obtained from statistical modeling algorithms, as well as from machine learning methods including neural networks, K-nearest neighbors, and random forests.
Improving Distribution Alignment with Diversity-based Sampling
Authors: Andrea Napoli, Paul White
Date: 2024-10-05 00:00:00
Tasks: Diversity, Event Detection

Domain shifts are ubiquitous in machine learning, and can substantially degrade a model's performance when deployed to real-world data. To address this, distribution alignment methods aim to learn feature representations which are invariant across domains, by minimising the discrepancy between the distributions. However, the discrepancy estimates can be extremely noisy when training via stochastic gradient descent (SGD), and shifts in the relative proportions of different subgroups can lead to domain misalignments; these can both stifle the benefits of the method. This paper proposes to improve these estimates by inducing diversity in each sampled minibatch. This simultaneously balances the data and reduces the variance of the gradients, thereby enhancing the model's generalisation ability. We describe two options for diversity-based data samplers, based on the k-determinantal point process (k-DPP) and the k-means++ algorithm, which can function as drop-in replacements for a standard random sampler. On a real-world domain shift task of bioacoustic event detection, we show that both options 1) yield minibatches which are more representative of the full dataset; 2) reduce the distance estimation error between distributions, for a given sample size; and 3) improve out-of-distribution accuracy for two distribution alignment algorithms, as well as standard ERM.
SGD with memory: fundamental properties and stochastic acceleration
Authors: Dmitry Yarotsky, Maksim Velikanov
Date: 2024-10-05 00:00:00

An important open problem is the theoretically feasible acceleration of mini-batch SGD-type algorithms on quadratic problems with power-law spectrum. In the non-stochastic setting, the optimal exponent $\xi$ in the loss convergence $L_t\sim C_Lt^{-\xi}$ is double that in plain GD and is achievable using Heavy Ball (HB) with a suitable schedule; this no longer works in the presence of mini-batch noise. We address this challenge by considering first-order methods with an arbitrary fixed number $M$ of auxiliary velocity vectors (*memory-$M$ algorithms*). We first prove an equivalence between two forms of such algorithms and describe them in terms of suitable characteristic polynomials. Then we develop a general expansion of the loss in terms of signal and noise propagators. Using it, we show that losses of stationary stable memory-$M$ algorithms always retain the exponent $\xi$ of plain GD, but can have different constants $C_L$ depending on their effective learning rate that generalizes that of HB. We prove that in memory-1 algorithms we can make $C_L$ arbitrarily small while maintaining stability. As a consequence, we propose a memory-1 algorithm with a time-dependent schedule that we show heuristically and experimentally to improve the exponent $\xi$ of plain SGD.
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
Authors: Gang Liu, Michael Sun, Wojciech Matusik, Meng Jiang, Jie Chen
Date: 2024-10-05 00:00:00
Tasks: Benchmarking, Drug Design, Graph Generation, In-Context Learning

While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning.
Quantum Kolmogorov-Arnold networks by combining quantum signal processing circuits
Authors: Ammar Daskin
Date: 2024-10-05 00:00:00
Tasks: Kolmogorov-Arnold Networks

In this paper, we show that an equivalent implementation of KAN can be done on quantum computers by simply combining quantum signal processing circuits in layers. This provides a powerful and robust path for the applications of KAN on quantum computers.
Equivariant Polynomial Functional Networks
Authors: Thieu N. Vo, Viet-Hoang Tran, Tho Tran Huu, An Nguyen The, Thanh Tran, Minh-Khoi Nguyen-Nhat, Duy-Tung Pham, Tan Minh Nguyen
Date: 2024-10-05 00:00:00

Neural Functional Networks (NFNs) have gained increasing interest due to their wide range of applications, including extracting information from implicit representations of data, editing network weights, and evaluating policies. A key design principle of NFNs is their adherence to the permutation and scaling symmetries inherent in the connectionist structure of the input neural networks. Recent NFNs have been proposed with permutation and scaling equivariance based on either graph-based message-passing mechanisms or parameter-sharing mechanisms. However, graph-based equivariant NFNs suffer from high memory consumption and long running times. On the other hand, parameter-sharing-based NFNs built upon equivariant linear layers exhibit lower memory consumption and faster running time, yet their expressivity is limited due to the large size of the symmetric group of the input neural networks. The challenge of designing a permutation and scaling equivariant NFN that maintains low memory consumption and running time while preserving expressivity remains unresolved. In this paper, we propose a novel solution with the development of MAGEP-NFN (Monomial mAtrix Group Equivariant Polynomial NFN). Our approach follows the parameter-sharing mechanism but differs from previous works by constructing a nonlinear equivariant layer represented as a polynomial in the input weights. This polynomial formulation enables us to incorporate additional relationships between weights from different input hidden layers, enhancing the model's expressivity while keeping memory consumption and running time low, thereby addressing the aforementioned challenge. We provide empirical evidence demonstrating that MAGEP-NFN achieves competitive performance and efficiency compared to existing baselines.
Equivariant Neural Functional Networks for Transformers
Authors: Viet-Hoang Tran, Thieu N. Vo, An Nguyen The, Tho Tran Huu, Minh-Khoi Nguyen-Nhat, Thanh Tran, Duy-Tung Pham, Tan Minh Nguyen
Date: 2024-10-05 00:00:00

This paper systematically explores neural functional networks (NFN) for transformer architectures. NFN are specialized neural networks that treat the weights, gradients, or sparsity patterns of a deep neural network (DNN) as input data and have proven valuable for tasks such as learnable optimizers, implicit data representations, and weight editing. While NFN have been extensively developed for MLP and CNN, no prior work has addressed their design for transformers, despite the importance of transformers in modern deep learning. This paper aims to address this gap by providing a systematic study of NFN for transformers. We first determine the maximal symmetric group of the weights in a multi-head attention module as well as a necessary and sufficient condition under which two sets of hyperparameters of the multi-head attention module define the same function. We then define the weight space of transformer architectures and its associated group action, which leads to the design principles for NFN in transformers. Based on these, we introduce Transformer-NFN, an NFN that is equivariant under this group action. Additionally, we release a dataset of more than 125,000 Transformers model checkpoints trained on two datasets with two different tasks, providing a benchmark for evaluating Transformer-NFN and encouraging further research on transformer training and performance.
Learning on LoRAs: GL-Equivariant Processing of Low-Rank Weight Spaces for Large Finetuned Models
Authors: Theo Putterman, Derek Lim, Yoav Gelberg, Stefanie Jegelka, Haggai Maron
Date: 2024-10-05 00:00:00

Low-rank adaptations (LoRAs) have revolutionized the finetuning of large foundation models, enabling efficient adaptation even with limited computational resources. The resulting proliferation of LoRAs presents exciting opportunities for applying machine learning techniques that take these low-rank weights themselves as inputs. In this paper, we investigate the potential of Learning on LoRAs (LoL), a paradigm where LoRA weights serve as input to machine learning models. For instance, an LoL model that takes in LoRA weights as inputs could predict the performance of the finetuned model on downstream tasks, detect potentially harmful finetunes, or even generate novel model edits without traditional training methods. We first identify the inherent parameter symmetries of low rank decompositions of weights, which differ significantly from the parameter symmetries of standard neural networks. To efficiently process LoRA weights, we develop several symmetry-aware invariant or equivariant LoL models, using tools such as canonicalization, invariant featurization, and equivariant layers. We finetune thousands of text-to-image diffusion models and language models to collect datasets of LoRAs. In numerical experiments on these datasets, we show that our LoL architectures are capable of processing low rank weight decompositions to predict CLIP score, finetuning data attributes, finetuning data membership, and accuracy on downstream tasks.
Deep Transfer Learning Based Peer Review Aggregation and Meta-review Generation for Scientific Articles
Authors: Md. Tarek Hasan, Mohammad Nazmush Shamael, H. M. Mutasim Billah, Arifa Akter, Md Al Emran Hossain, Sumayra Islam, Salekul Islam, Swakkhar Shatabda
Date: 2024-10-05 00:00:00
Tasks: Articles, Review Generation, Transfer Learning

Peer review is the quality assessment of a manuscript by one or more peer experts. Papers are submitted by the authors to scientific venues, and these papers must be reviewed by peers or other authors. The meta-reviewers then gather the peer reviews, assess them, and create a meta-review and decision for each manuscript. As the number of papers submitted to these venues has grown in recent years, it becomes increasingly challenging for meta-reviewers to collect these peer evaluations on time while still maintaining the quality that is the primary goal of meta-review creation. In this paper, we address two peer review aggregation challenges a meta-reviewer faces: paper acceptance decision-making and meta-review generation. Firstly, we propose to automate the process of acceptance decision prediction by applying traditional machine learning algorithms. We use pre-trained word embedding techniques BERT to process the reviews written in natural language text. For the meta-review generation, we propose a transfer learning model based on the T5 model. Experimental results show that BERT is more effective than the other word embedding techniques, and the recommendation score is an important feature for the acceptance decision prediction. In addition, we figure out that fine-tuned T5 outperforms other inference models. Our proposed system takes peer reviews and other relevant features as input to produce a meta-review and make a judgment on whether or not the paper should be accepted. In addition, experimental results show that the acceptance decision prediction system of our task outperforms the existing models, and the meta-review generation task shows significantly improved scores compared to the existing models. For the statistical test, we utilize the Wilcoxon signed-rank test to assess whether there is a statistically significant improvement between paired observations.
Improving Generalization with Flat Hilbert Bayesian Inference
Authors: Tuan Truong, Quyen Tran, Quan Pham-Ngoc, Nhat Ho, Dinh Phung, Trung Le
Date: 2024-10-05 00:00:00
Tasks: Bayesian Inference

We introduce Flat Hilbert Bayesian Inference (FHBI), an algorithm designed to enhance generalization in Bayesian inference. Our approach involves an iterative two-step procedure with an adversarial functional perturbation step and a functional descent step within the reproducing kernel Hilbert spaces. This methodology is supported by a theoretical analysis that extends previous findings on generalization ability from finite-dimensional Euclidean spaces to infinite-dimensional functional spaces. To evaluate the effectiveness of FHBI, we conduct comprehensive comparisons against seven baseline methods on the VTAB-1K benchmark, which encompasses 19 diverse datasets across various domains with diverse semantics. Empirical results demonstrate that FHBI consistently outperforms the baselines by notable margins, highlighting its practical efficacy.
Parametric Taylor series based latent dynamics identification neural networks
Authors: Xinlei Lin, Dunhui Xiao
Date: 2024-10-05 00:00:00
Tasks: Dynamic neural networks

Numerical solving parameterised partial differential equations (P-PDEs) is highly practical yet computationally expensive, driving the development of reduced-order models (ROMs). Recently, methods that combine latent space identification techniques with deep learning algorithms (e.g., autoencoders) have shown great potential in describing the dynamical system in the lower dimensional latent space, for example, LaSDI, gLaSDI and GPLaSDI. In this paper, a new parametric latent identification of nonlinear dynamics neural networks, P-TLDINets, is introduced, which relies on a novel neural network structure based on Taylor series expansion and ResNets to learn the ODEs that govern the reduced space dynamics. During the training process, Taylor series-based Latent Dynamic Neural Networks (TLDNets) and identified equations are trained simultaneously to generate a smoother latent space. In order to facilitate the parameterised study, a $k$-nearest neighbours (KNN) method based on an inverse distance weighting (IDW) interpolation scheme is introduced to predict the identified ODE coefficients using local information. Compared to other latent dynamics identification methods based on autoencoders, P-TLDINets remain the interpretability of the model. Additionally, it circumvents the building of explicit autoencoders, avoids dependency on specific grids, and features a more lightweight structure, which is easy to train with high generalisation capability and accuracy. Also, it is capable of using different scales of meshes. P-TLDINets improve training speeds nearly hundred times compared to GPLaSDI and gLaSDI, maintaining an $L_2$ error below $2\%$ compared to high-fidelity models.
Beyond Language: Applying MLX Transformers to Engineering Physics
Authors: Stavros Kassinos, Alessio Alexiadis
Date: 2024-10-05 00:00:00

Transformer Neural Networks are driving an explosion of activity and discovery in the field of Large Language Models (LLMs). In contrast, there have been only a few attempts to apply Transformers in engineering physics. Aiming to offer an easy entry point to physics-centric Transformers, we introduce a physics-informed Transformer model for solving the heat conduction problem in a 2D plate with Dirichlet boundary conditions. The model is implemented in the machine learning framework MLX and leverages the unified memory of Apple M-series processors. The use of MLX means that the models can be trained and perform predictions efficiently on personal machines with only modest memory requirements. To train, validate and test the Transformer model we solve the 2D heat conduction problem using central finite differences. Each finite difference solution in these sets is initialized with four random Dirichlet boundary conditions, a uniform but random internal temperature distribution and a randomly selected thermal diffusivity. Validation is performed in-line during training to monitor against over-fitting. The excellent performance of the trained model is demonstrated by predicting the evolution of the temperature field to steady state for the unseen test set of conditions.
Preference Optimization as Probabilistic Inference
Authors: Abbas Abdolmaleki, Bilal Piot, Bobak Shahriari, Jost Tobias Springenberg, Tim Hertweck, Rishabh Joshi, Junhyuk Oh, Michael Bloesch, Thomas Lampe, Nicolas Heess, Jonas Buchli, Martin Riedmiller
Date: 2024-10-05 00:00:00
Tasks: Decision Making, Sequential Decision Making

Existing preference optimization methods are mainly designed for directly learning from human feedback with the assumption that paired examples (preferred vs. dis-preferred) are available. In contrast, we propose a method that can leverage unpaired preferred or dis-preferred examples, and works even when only one type of feedback (positive or negative) is available. This flexibility allows us to apply it in scenarios with varying forms of feedback and models, including training generative language models based on human feedback as well as training policies for sequential decision-making problems, where learned (value) functions are available. Our approach builds upon the probabilistic framework introduced in (Dayan and Hinton, 1997), which proposes to use expectation-maximization (EM) to directly optimize the probability of preferred outcomes (as opposed to classic expected reward maximization). To obtain a practical algorithm, we identify and address a key limitation in current EM-based methods: when applied to preference optimization, they solely maximize the likelihood of preferred examples, while neglecting dis-preferred samples. We show how one can extend EM algorithms to explicitly incorporate dis-preferred outcomes, leading to a novel, theoretically grounded, preference optimization algorithm that offers an intuitive and versatile way to learn from both positive and negative feedback.
ConDa: Fast Federated Unlearning with Contribution Dampening
Authors: Vikram S Chundawat, Pushkar Niroula, Prasanna Dhungana, Stefan Schoepf, Murari Mandal, Alexandra Brintrup
Date: 2024-10-05 00:00:00
Tasks: Federated Learning

Federated learning (FL) has enabled collaborative model training across decentralized data sources or clients. While adding new participants to a shared model does not pose great technical hurdles, the removal of a participant and their related information contained in the shared model remains a challenge. To address this problem, federated unlearning has emerged as a critical research direction, seeking to remove information from globally trained models without harming the model performance on the remaining data. Most modern federated unlearning methods use costly approaches such as the use of remaining clients data to retrain the global model or methods that would require heavy computation on client or server side. We introduce Contribution Dampening (ConDa), a framework that performs efficient unlearning by tracking down the parameters which affect the global model for each client and performs synaptic dampening on the parameters of the global model that have privacy infringing contributions from the forgetting client. Our technique does not require clients data or any kind of retraining and it does not put any computational overhead on either the client or server side. We perform experiments on multiple datasets and demonstrate that ConDa is effective to forget a client's data. In experiments conducted on the MNIST, CIFAR10, and CIFAR100 datasets, ConDa proves to be the fastest federated unlearning method, outperforming the nearest state of the art approach by at least 100x. Our emphasis is on the non-IID Federated Learning setting, which presents the greatest challenge for unlearning. Additionally, we validate ConDa's robustness through backdoor and membership inference attacks. We envision this work as a crucial component for FL in adhering to legal and ethical requirements.
Rethinking Fair Representation Learning for Performance-Sensitive Tasks
Authors: Charles Jones, Fabio De Sousa Ribeiro, Mélanie Roschewitz, Daniel C. Castro, Ben Glocker
Date: 2024-10-05 00:00:00
Tasks: Representation Learning

We investigate the prominent class of fair representation learning methods for bias mitigation. Using causal reasoning to define and formalise different sources of dataset bias, we reveal important implicit assumptions inherent to these methods. We prove fundamental limitations on fair representation learning when evaluation data is drawn from the same distribution as training data and run experiments across a range of medical modalities to examine the performance of fair representation learning under distribution shifts. Our results explain apparent contradictions in the existing literature and reveal how rarely considered causal and statistical aspects of the underlying data affect the validity of fair representation learning. We raise doubts about current evaluation practices and the applicability of fair representation learning methods in performance-sensitive settings. We argue that fine-grained analysis of dataset biases should play a key role in the field moving forward.
Cross-Lingual Query-by-Example Spoken Term Detection: A Transformer-Based Approach
Authors: Allahdadi Fatemeh, Mahdian Toroghi Rahil, Zareian Hassan
Date: 2024-10-05 00:00:00
Tasks: Specificity

Query-by-example spoken term detection (QbE-STD) is typically constrained by transcribed data scarcity and language specificity. This paper introduces a novel, language-agnostic QbE-STD model leveraging image processing techniques and transformer architecture. By employing a pre-trained XLSR-53 network for feature extraction and a Hough transform for detection, our model effectively searches for user-defined spoken terms within any audio file. Experimental results across four languages demonstrate significant performance gains (19-54%) over a CNN-based baseline. While processing time is improved compared to DTW, accuracy remains inferior. Notably, our model offers the advantage of accurately counting query term repetitions within the target audio.