pwc-archive/papers-with-abstracts huggingface dataset:
Topology optimization of periodic lattice structures for specified mechanical properties using machine learning considering member connectivity
Authors: Tomoya Matsuoka, Makoto Ohsaki, Kazuki Hayashi
Date: 2024-11-21 00:00:00
Tasks: feature selection

This study proposes a methodology to utilize machine learning (ML) for topology optimization of periodic lattice structures. In particular, we investigate data representation of lattice structures used as input data for ML models to improve the performance of the models, focusing on the filtering process and feature selection. We use the filtering technique to explicitly consider the connectivity of lattice members and perform feature selection to reduce the input data size. In addition, we propose a convolution approach to apply pre-trained models for small structures to structures of larger sizes. The computational cost for obtaining optimal topologies by a heuristic method is reduced by incorporating the prediction of the trained ML model into the optimization process. In the numerical examples, a response prediction model is constructed for a lattice structure of 4x4 units, and topology optimization of 4x4-unit and 8x8-unit structures is performed by simulated annealing assisted by the trained ML model. The example demonstrates that ML models perform higher accuracy by using the filtered data as input than by solely using the data representing the existence of each member. It is also demonstrated that a small-scale prediction model can be constructed with sufficient accuracy by feature selection. Additionally, the proposed method can find the optimal structure in less computation time than the pure simulated annealing.
Robust Detection of Watermarks for Large Language Models Under Human Edits
Authors: Xiang Li, Feng Ruan, Huiyuan Wang, Qi Long, Weijie J. Su
Date: 2024-11-21 00:00:00

Watermarking has offered an effective approach to distinguishing text generated by large language models (LLMs) from human-written text. However, the pervasive presence of human edits on LLM-generated text dilutes watermark signals, thereby significantly degrading detection performance of existing methods. In this paper, by modeling human edits through mixture model detection, we introduce a new method in the form of a truncated goodness-of-fit test for detecting watermarked text under human edits, which we refer to as Tr-GoF. We prove that the Tr-GoF test achieves optimality in robust detection of the Gumbel-max watermark in a certain asymptotic regime of substantial text modifications and vanishing watermark signals. Importantly, Tr-GoF achieves this optimality \textit{adaptively} as it does not require precise knowledge of human edit levels or probabilistic specifications of the LLMs, in contrast to the optimal but impractical (Neyman--Pearson) likelihood ratio test. Moreover, we establish that the Tr-GoF test attains the highest detection efficiency rate in a certain regime of moderate text modifications. In stark contrast, we show that sum-based detection rules, as employed by existing methods, fail to achieve optimal robustness in both regimes because the additive nature of their statistics is less resilient to edit-induced noise. Finally, we demonstrate the competitive and sometimes superior empirical performance of the Tr-GoF test on both synthetic data and open-source LLMs in the OPT and LLaMA families.
Exact and approximate error bounds for physics-informed neural networks
Authors: Augusto T. Chantada, Pavlos Protopapas, Luca Gomez Bachar, Susana J. Landau, Claudia G. Scóccola
Date: 2024-11-21 00:00:00

The use of neural networks to solve differential equations, as an alternative to traditional numerical solvers, has increased recently. However, error bounds for the obtained solutions have only been developed for certain equations. In this work, we report important progress in calculating error bounds of physics-informed neural networks (PINNs) solutions of nonlinear first-order ODEs. We give a general expression that describes the error of the solution that the PINN-based method provides for a nonlinear first-order ODE. In addition, we propose a technique to calculate an approximate bound for the general case and an exact bound for a particular case. The error bounds are computed using only the residual information and the equation structure. We apply the proposed methods to particular cases and show that they can successfully provide error bounds without relying on the numerical solution.
Interactive and Expressive Code-Augmented Planning with Large Language Models
Authors: Anthony Z. Liu, Xinhe Wang, Jacob Sansom, Yao Fu, Jongwook Choi, Sungryull Sohn, Jaekyeom Kim, Honglak Lee
Date: 2024-11-21 00:00:00
Tasks: Common Sense Reasoning, Decision Making

Large Language Models (LLMs) demonstrate strong abilities in common-sense reasoning and interactive decision-making, but often struggle with complex, long-horizon planning tasks. Recent techniques have sought to structure LLM outputs using control flow and other code-adjacent techniques to improve planning performance. These techniques include using variables (to track important information) and functions (to divide complex tasks into smaller re-usable sub-tasks). However, purely code-based approaches can be error-prone and insufficient for handling ambiguous or unstructured data. To address these challenges, we propose REPL-Plan, an LLM planning approach that is fully code-expressive (it can utilize all the benefits of code) while also being dynamic (it can flexibly adapt from errors and use the LLM for fuzzy situations). In REPL-Plan, an LLM solves tasks by interacting with a Read-Eval-Print Loop (REPL), which iteratively executes and evaluates code, similar to language shells or interactive code notebooks, allowing the model to flexibly correct errors and handle tasks dynamically. We demonstrate that REPL-Plan achieves strong results across various planning domains compared to previous methods.
FLRNet: A Deep Learning Method for Regressive Reconstruction of Flow Field From Limited Sensor Measurements
Authors: Phong C. H. Nguyen, Joseph B. Choi, Quang-Trung Luu
Date: 2024-11-21 00:00:00

Many applications in computational and experimental fluid mechanics require effective methods for reconstructing the flow fields from limited sensor data. However, this task remains a significant challenge because the measurement operator, which provides the punctual sensor measurement for a given state of the flow field, is often ill-conditioned and non-invertible. This issue impedes the feasibility of identifying the forward map, theoretically the inverse of the measurement operator, for field reconstruction purposes. While data-driven methods are available, their generalizability across different flow conditions (\textit{e.g.,} different Reynold numbers) remains questioned. Moreover, they frequently face the problem of spectral bias, which leads to smooth and blurry reconstructed fields, thereby decreasing the accuracy of reconstruction. We introduce FLRNet, a deep learning method for flow field reconstruction from sparse sensor measurements. FLRNet employs an variational autoencoder with Fourier feature layers and incorporates an extra perceptual loss term during training to learn a rich, low-dimensional latent representation of the flow field. The learned latent representation is then correlated to the sensor measurement using a fully connected (dense) network. We validated the reconstruction capability and the generalizability of FLRNet under various fluid flow conditions and sensor configurations, including different sensor counts and sensor layouts. Numerical experiments show that in all tested scenarios, FLRNet consistently outperformed other baselines, delivering the most accurate reconstructed flow field and being the most robust to noise.
Adaptable Embeddings Network (AEN)
Authors: Stan Loosmore, Alexander Titus
Date: 2024-11-21 00:00:00
Tasks: Classification, Density Estimation, Edge-computing, text-classification, Text Classification

Modern day Language Models see extensive use in text classification, yet this comes at significant computational cost. Compute-effective classification models are needed for low-resource environments, most notably on edge devices. We introduce Adaptable Embeddings Networks (AEN), a novel dual-encoder architecture using Kernel Density Estimation (KDE). This architecture allows for runtime adaptation of classification criteria without retraining and is non-autoregressive. Through thorough synthetic data experimentation, we demonstrate our model outputs comparable and in certain cases superior results to that of autoregressive models an order of magnitude larger than AEN's size. The architecture's ability to preprocess and cache condition embeddings makes it ideal for edge computing applications and real-time monitoring systems.
A Framework for Evaluating LLMs Under Task Indeterminacy
Authors: Luke Guerdan, Hanna Wallach, Solon Barocas, Alexandra Chouldechova
Date: 2024-11-21 00:00:00
Tasks: Language Modeling, Language Modelling, Large Language Model

Large language model (LLM) evaluations often assume there is a single correct response -- a gold label -- for each item in the evaluation corpus. However, some tasks can be ambiguous -- i.e., they provide insufficient information to identify a unique interpretation -- or vague -- i.e., they do not clearly indicate where to draw the line when making a determination. Both ambiguity and vagueness can cause task indeterminacy -- the condition where some items in the evaluation corpus have more than one correct response. In this paper, we develop a framework for evaluating LLMs under task indeterminacy. Our framework disentangles the relationships between task specification, human ratings, and LLM responses in the LLM evaluation pipeline. Using our framework, we conduct a synthetic experiment showing that evaluations that use the "gold label" assumption underestimate the true performance. We also provide a method for estimating an error-adjusted performance interval given partial knowledge about indeterminate items in the evaluation corpus. We conclude by outlining implications of our work for the research community.
Benchmarking a wide range of optimisers for solving the Fermi-Hubbard model using the variational quantum eigensolver
Authors: Benjamin D. M. Jones, Lana Mineh, Ashley Montanaro
Date: 2024-11-20 00:00:00
Tasks: Benchmarking

We numerically benchmark 30 optimisers on 372 instances of the variational quantum eigensolver for solving the Fermi-Hubbard system with the Hamiltonian variational ansatz. We rank the optimisers with respect to metrics such as final energy achieved and function calls needed to get within a certain tolerance level, and find that the best performing optimisers are variants of gradient descent such as Momentum and ADAM (using finite difference), SPSA, CMAES, and BayesMGD. We also perform gradient analysis and observe that the step size for finite difference has a very significant impact. We also consider using simultaneous perturbation (inspired by SPSA) as a gradient subroutine: here finite difference can lead to a more precise estimate of the ground state but uses more calls, whereas simultaneous perturbation can converge quicker but may be less precise in the later stages. Finally, we also study the quantum natural gradient algorithm: we implement this method for 1-dimensional Fermi-Hubbard systems, and find that whilst it can reach a lower energy with fewer iterations, this improvement is typically lost when taking total function calls into account. Our method involves performing careful hyperparameter sweeping on 4 instances. We present a variety of analysis and figures, detailed optimiser notes, and discuss future directions.
Assessing Gender Bias in LLMs: Comparing LLM Outputs with Human Perceptions and Official Statistics
Authors: Tetiana Bas
Date: 2024-11-20 00:00:00

This study investigates gender bias in large language models (LLMs) by comparing their gender perception to that of human respondents, U.S. Bureau of Labor Statistics data, and a 50% no-bias benchmark. We created a new evaluation set using occupational data and role-specific sentences. Unlike common benchmarks included in LLM training data, our set is newly developed, preventing data leakage and test set contamination. Five LLMs were tested to predict the gender for each role using single-word answers. We used Kullback-Leibler (KL) divergence to compare model outputs with human perceptions, statistical data, and the 50% neutrality benchmark. All LLMs showed significant deviation from gender neutrality and aligned more with statistical data, still reflecting inherent biases.
On Generalization Bounds for Neural Networks with Low Rank Layers
Authors: Andrea Pinto, Akshay Rangamani, Tomaso Poggio
Date: 2024-11-20 00:00:00
Tasks: Generalization Bounds, Inductive Bias

While previous optimization results have suggested that deep neural networks tend to favour low-rank weight matrices, the implications of this inductive bias on generalization bounds remain underexplored. In this paper, we apply Maurer's chain rule for Gaussian complexity to analyze how low-rank layers in deep networks can prevent the accumulation of rank and dimensionality factors that typically multiply across layers. This approach yields generalization bounds for rank and spectral norm constrained networks. We compare our results to prior generalization bounds for deep networks, highlighting how deep networks with low-rank layers can achieve better generalization than those with full-rank layers. Additionally, we discuss how this framework provides new perspectives on the generalization capabilities of deep networks exhibiting neural collapse.
Replicable Online Learning
Authors: Saba Ahmadi, Siddharth Bhandari, Avrim Blum
Date: 2024-11-20 00:00:00

We investigate the concept of algorithmic replicability introduced by Impagliazzo et al. 2022, Ghazi et al. 2021, Ahn et al. 2024 in an online setting. In our model, the input sequence received by the online learner is generated from time-varying distributions chosen by an adversary (obliviously). Our objective is to design low-regret online algorithms that, with high probability, produce the exact same sequence of actions when run on two independently sampled input sequences generated as described above. We refer to such algorithms as adversarially replicable. Previous works (such as Esfandiari et al. 2022) explored replicability in the online setting under inputs generated independently from a fixed distribution; we term this notion as iid-replicability. Our model generalizes to capture both adversarial and iid input sequences, as well as their mixtures, which can be modeled by setting certain distributions as point-masses. We demonstrate adversarially replicable online learning algorithms for online linear optimization and the experts problem that achieve sub-linear regret. Additionally, we propose a general framework for converting an online learner into an adversarially replicable one within our setting, bounding the new regret in terms of the original algorithm's regret. We also present a nearly optimal (in terms of regret) iid-replicable online algorithm for the experts problem, highlighting the distinction between the iid and adversarial notions of replicability. Finally, we establish lower bounds on the regret (in terms of the replicability parameter and time) that any replicable online algorithm must incur.
Almost Sure Convergence Rates and Concentration of Stochastic Approximation and Reinforcement Learning with Markovian Noise
Authors: Xiaochi Qian, Zixuan Xie, Xinyu Liu, Shangtong Zhang
Date: 2024-11-20 00:00:00
Tasks: Q-Learning

This paper establishes the first almost sure convergence rate and the first maximal concentration bound with exponential tails for general contractive stochastic approximation algorithms with Markovian noise. As a corollary, we also obtain convergence rates in $L^p$. Key to our successes is a novel discretization of the mean ODE of stochastic approximation algorithms using intervals with diminishing (instead of constant) length. As applications, we provide the first almost sure convergence rate for $Q$-learning with Markovian samples without count-based learning rates. We also provide the first concentration bound for off-policy temporal difference learning with Markovian samples.
A Collaborative Ensemble Framework for CTR Prediction
Authors: Xiaolong Liu, Zhichen Zeng, Xiaoyi Liu, Siyang Yuan, Weinan Song, Mengyue Hang, Yiqun Liu, Chaofei Yang, Donghyun Kim, Wen-Yen Chen, Jiyan Yang, Yiping Han, Rong Jin, Bo Long, Hanghang Tong, Philip S. Yu
Date: 2024-11-20 00:00:00
Tasks: Click-Through Rate Prediction, Negation, Prediction, Recommendation Systems

Recent advances in foundation models have established scaling laws that enable the development of larger models to achieve enhanced performance, motivating extensive research into large-scale recommendation models. However, simply increasing the model size in recommendation systems, even with large amounts of data, does not always result in the expected performance improvements. In this paper, we propose a novel framework, Collaborative Ensemble Training Network (CETNet), to leverage multiple distinct models, each with its own embedding table, to capture unique feature interaction patterns. Unlike naive model scaling, our approach emphasizes diversity and collaboration through collaborative learning, where models iteratively refine their predictions. To dynamically balance contributions from each model, we introduce a confidence-based fusion mechanism using general softmax, where model confidence is computed via negation entropy. This design ensures that more confident models have a greater influence on the final prediction while benefiting from the complementary strengths of other models. We validate our framework on three public datasets (AmazonElectronics, TaobaoAds, and KuaiVideo) as well as a large-scale industrial dataset from Meta, demonstrating its superior performance over individual models and state-of-the-art baselines. Additionally, we conduct further experiments on the Criteo and Avazu datasets to compare our method with the multi-embedding paradigm. Our results show that our framework achieves comparable or better performance with smaller embedding sizes, offering a scalable and efficient solution for CTR prediction tasks.
Retrieval-Augmented Generation for Domain-Specific Question Answering: A Case Study on Pittsburgh and CMU
Authors: Haojia Sun, Yaqi Wang, Shuting Zhang
Date: 2024-11-20 00:00:00
Tasks: Question Answering, RAG, Retrieval, Retrieval-augmented Generation

We designed a Retrieval-Augmented Generation (RAG) system to provide large language models with relevant documents for answering domain-specific questions about Pittsburgh and Carnegie Mellon University (CMU). We extracted over 1,800 subpages using a greedy scraping strategy and employed a hybrid annotation process, combining manual and Mistral-generated question-answer pairs, achieving an inter-annotator agreement (IAA) score of 0.7625. Our RAG framework integrates BM25 and FAISS retrievers, enhanced with a reranker for improved document retrieval accuracy. Experimental results show that the RAG system significantly outperforms a non-RAG baseline, particularly in time-sensitive and complex queries, with an F1 score improvement from 5.45% to 42.21% and recall of 56.18%. This study demonstrates the potential of RAG systems in enhancing answer precision and relevance, while identifying areas for further optimization in document retrieval and model training.
Multi-Agent Best Arm Identification in Stochastic Linear Bandits
Authors: Sanjana Agrawal, Saúl A. Blanco
Date: 2024-11-20 00:00:00

We study the problem of collaborative best-arm identification in stochastic linear bandits under a fixed-budget scenario. In our learning model, we consider multiple agents connected through a star network or a generic network, interacting with a linear bandit instance in parallel. The objective of the agents is to collaboratively learn the best arm of the given bandit instance with the help of a central server while minimizing the probability of error in best arm estimation. For this purpose, we devise the algorithms MaLinBAI-Star and MaLinBAI-Gen for star networks and generic networks respectively. Both algorithms employ an Upper-Confidence-Bound approach where agents share their knowledge through the central server during each communication round. We demonstrate, both theoretically and empirically, that our algorithms enjoy exponentially decaying probability of error in the allocated time budget. Furthermore, experimental results based on synthetic and real-world data validate the effectiveness of our algorithms over the existing multi-agent algorithms.
Investigating Graph Neural Networks and Classical Feature-Extraction Techniques in Activity-Cliff and Molecular Property Prediction
Authors: Markus Dablander
Date: 2024-11-20 00:00:00
Tasks: Drug Discovery, Molecular Property Prediction, Prediction, Property Prediction, Self-Supervised Learning

Molecular featurisation refers to the transformation of molecular data into numerical feature vectors. It is one of the key research areas in molecular machine learning and computational drug discovery. Recently, message-passing graph neural networks (GNNs) have emerged as a novel method to learn differentiable features directly from molecular graphs. While such techniques hold great promise, further investigations are needed to clarify if and when they indeed manage to definitively outcompete classical molecular featurisations such as extended-connectivity fingerprints (ECFPs) and physicochemical-descriptor vectors (PDVs). We systematically explore and further develop classical and graph-based molecular featurisation methods for two important tasks: molecular property prediction, in particular, quantitative structure-activity relationship (QSAR) prediction, and the largely unexplored challenge of activity-cliff (AC) prediction. We first give a technical description and critical analysis of PDVs, ECFPs and message-passing GNNs, with a focus on graph isomorphism networks (GINs). We then conduct a rigorous computational study to compare the performance of PDVs, ECFPs and GINs for QSAR and AC-prediction. Following this, we mathematically describe and computationally evaluate a novel twin neural network model for AC-prediction. We further introduce an operation called substructure pooling for the vectorisation of structural fingerprints as a natural counterpart to graph pooling in GNN architectures. We go on to propose Sort & Slice, a simple substructure-pooling technique for ECFPs that robustly outperforms hash-based folding at molecular property prediction. Finally, we outline two ideas for future research: (i) a graph-based self-supervised learning strategy to make classical molecular featurisations trainable, and (ii) trainable substructure-pooling via differentiable self-attention.