pwc-archive/papers-with-abstracts huggingface dataset:
SciFaultyQA: Benchmarking LLMs on Faulty Science Question Detection with a GAN-Inspired Approach to Synthetic Dataset Generation
Authors: Debarshi Kundu
Date: 2024-12-16 00:00:00
Tasks: Benchmarking, Dataset Generation

Consider the problem: ``If one man and one woman can produce one child in one year, how many children will be produced by one woman and three men in 0.5 years?" Current large language models (LLMs) such as GPT-4o, GPT-o1-preview, and Gemini Flash frequently answer "0.5," which does not make sense. While these models sometimes acknowledge the unrealistic nature of the question, in many cases (8 out of 10 trials), they provide the nonsensical answer of "0.5 child." Additionally, temporal variation has been observed: if an LLM answers correctly once (by recognizing the faulty nature of the question), subsequent responses are more likely to also reflect this understanding. However, this is inconsistent. These types of questions have motivated us to develop a dataset of science questions, SciFaultyQA, where the questions themselves are intentionally faulty. We observed that LLMs often proceed to answer these flawed questions without recognizing their inherent issues, producing results that are logically or scientifically invalid. By analyzing such patterns, we developed a novel method for generating synthetic datasets to evaluate and benchmark the performance of various LLMs in identifying these flawed questions. We have also developed novel approaches to reduce the errors.
Echo State network for coarsening dynamics of charge density waves
Authors: Clement Dinh, Yunhao Fan, Gia-Wei Chern
Date: 2024-12-16 00:00:00

An echo state network (ESN) is a type of reservoir computer that uses a recurrent neural network with a sparsely connected hidden layer. Compared with other recurrent neural networks, one great advantage of ESN is the simplicity of its training process. Yet, despite the seemingly restricted learnable parameters, ESN has been shown to successfully capture the spatial-temporal dynamics of complex patterns. Here we build an ESN to model the coarsening dynamics of charge-density waves (CDW) in a semi-classical Holstein model, which exhibits a checkerboard electron density modulation at half-filling stabilized by a commensurate lattice distortion. The inputs to the ESN are local CDW order-parameters in a finite neighborhood centered around a given site, while the output is the predicted CDW order of the center site at the next time step. Special care is taken in the design of couplings between hidden layer and input nodes to ensure lattice symmetries are properly incorporated into the ESN model. Since the model predictions depend only on CDW configurations of a finite domain, the ESN is scalable and transferrable in the sense that a model trained on dataset from a small system can be directly applied to dynamical simulations on larger lattices. Our work opens a new avenue for efficient dynamical modeling of pattern formations in functional electron materials.
Industrial-scale Prediction of Cement Clinker Phases using Machine Learning
Authors: Sheikh Junaid Fayaz, Nestor Montiel-Bohorquez, Shashank Bishnoi, Matteo Romano, Manuele Gatti, N. M. Anoop Krishnan
Date: 2024-12-16 00:00:00

Cement production, exceeding 4.1 billion tonnes and contributing 2.4 tonnes of CO2 annually, faces critical challenges in quality control and process optimization. While traditional process models for cement manufacturing are confined to steady-state conditions with limited predictive capability for mineralogical phases, modern plants operate under dynamic conditions that demand real-time quality assessment. Here, exploiting a comprehensive two-year operational dataset from an industrial cement plant, we present a machine learning framework that accurately predicts clinker mineralogy from process data. Our model achieves unprecedented prediction accuracy for major clinker phases while requiring minimal input parameters, demonstrating robust performance under varying operating conditions. Through post-hoc explainable algorithms, we interpret the hierarchical relationships between clinker oxides and phase formation, providing insights into the functioning of an otherwise black-box model. This digital twin framework can potentially enable real-time optimization of cement production, thereby providing a route toward reducing material waste and ensuring quality while reducing the associated emissions under real plant conditions. Our approach represents a significant advancement in industrial process control, offering a scalable solution for sustainable cement manufacturing.
AlphaZero Neural Scaling and Zipf's Law: a Tale of Board Games and Power Laws
Authors: Oren Neumann, Claudius Gros
Date: 2024-12-16 00:00:00
Tasks: Board Games, Language Modelling

Neural scaling laws are observed in a range of domains, to date with no clear understanding of why they occur. Recent theories suggest that loss power laws arise from Zipf's law, a power law observed in domains like natural language. One theory suggests that language scaling laws emerge when Zipf-distributed task quanta are learned in descending order of frequency. In this paper we examine power-law scaling in AlphaZero, a reinforcement learning algorithm, using a theory of language-model scaling. We find that game states in training and inference data scale with Zipf's law, which is known to arise from the tree structure of the environment, and examine the correlation between scaling-law and Zipf's-law exponents. In agreement with quanta scaling theory, we find that agents optimize state loss in descending order of frequency, even though this order scales inversely with modelling complexity. We also find that inverse scaling, the failure of models to improve with size, is correlated with unusual Zipf curves where end-game states are among the most frequent states. We show evidence that larger models shift their focus to these less-important states, sacrificing their understanding of important early-game states.
Neural general circulation models optimized to predict satellite-based precipitation observations
Authors: Janni Yuval, Ian Langmore, Dmitrii Kochkov, Stephan Hoyer
Date: 2024-12-16 00:00:00

Climate models struggle to accurately simulate precipitation, particularly extremes and the diurnal cycle. Here, we present a hybrid model that is trained directly on satellite-based precipitation observations. Our model runs at 2.8$^\circ$ resolution and is built on the differentiable NeuralGCM framework. The model demonstrates significant improvements over existing general circulation models, the ERA5 reanalysis, and a global cloud-resolving model in simulating precipitation. Our approach yields reduced biases, a more realistic precipitation distribution, improved representation of extremes, and a more accurate diurnal cycle. Furthermore, it outperforms the mid-range precipitation forecast of the ECMWF ensemble. This advance paves the way for more reliable simulations of current climate and demonstrates how training on observations can be used to directly improve GCMs.
A Digital twin for Diesel Engines: Operator-infused PINNs with Transfer Learning for Engine Health Monitoring
Authors: Kamaljyoti Nath, Varun Kumar, Daniel J. Smith, George Em Karniadakis
Date: 2024-12-16 00:00:00
Tasks: Efficient Neural Network, Transfer Learning

Improving diesel engine efficiency and emission reduction have been critical research topics. Recent government regulations have shifted this focus to another important area related to engine health and performance monitoring. Although the advancements in the use of deep learning methods for system monitoring have shown promising results in this direction, designing efficient methods suitable for field systems remains an open research challenge. The objective of this study is to develop a computationally efficient neural network-based approach for identifying unknown parameters of a mean value diesel engine model to facilitate physics-based health monitoring and maintenance forecasting. We propose a hybrid method combining physics informed neural networks, PINNs, and a deep neural operator, DeepONet to predict unknown parameters and gas flow dynamics in a diesel engine. The operator network predicts independent actuator dynamics learnt through offline training, thereby reducing the PINNs online computational cost. To address PINNs need for retraining with changing input scenarios, we propose two transfer learning (TL) strategies. The first strategy involves multi-stage transfer learning for parameter identification. While this method is computationally efficient as compared to online PINN training, improvements are required to meet field requirements. The second TL strategy focuses solely on training the output weights and biases of a subset of multi-head networks pretrained on a larger dataset, substantially reducing computation time during online prediction. We also evaluate our model for epistemic and aleatoric uncertainty by incorporating dropout in pretrained networks and Gaussian noise in the training dataset. This strategy offers a tailored, computationally inexpensive, and physics-based approach for parameter identification in diesel engine sub systems.
BetaExplainer: A Probabilistic Method to Explain Graph Neural Networks
Authors: Whitney Sloneker, Shalin Patel, Michael Wang, Lorin Crawford, Ritambhara Singh
Date: 2024-12-16 00:00:00

Graph neural networks (GNNs) are powerful tools for conducting inference on graph data but are often seen as "black boxes" due to difficulty in extracting meaningful subnetworks driving predictive performance. Many interpretable GNN methods exist, but they cannot quantify uncertainty in edge weights and suffer in predictive accuracy when applied to challenging graph structures. In this work, we proposed BetaExplainer which addresses these issues by using a sparsity-inducing prior to mask unimportant edges during model training. To evaluate our approach, we examine various simulated data sets with diverse real-world characteristics. Not only does this implementation provide a notion of edge importance uncertainty, it also improves upon evaluation metrics for challenging datasets compared to state-of-the art explainer methods.
Asynchronous Distributed Gaussian Process Regression for Online Learning and Dynamical Systems: Complementary Document
Authors: Zewen Yang, Xiaobing Dai, Sandra Hirche
Date: 2024-12-16 00:00:00
Tasks: regression

This is a complementary document for the paper titled "Asynchronous Distributed Gaussian Process Regression for Online Learning and Dynamical Systems".
Bayesian Surrogate Training on Multiple Data Sources: A Hybrid Modeling Strategy
Authors: Philipp Reiser, Paul-Christian Bürkner, Anneli Guthke
Date: 2024-12-16 00:00:00

Surrogate models are often used as computationally efficient approximations to complex simulation models, enabling tasks such as solving inverse problems, sensitivity analysis, and probabilistic forward predictions, which would otherwise be computationally infeasible. During training, surrogate parameters are fitted such that the surrogate reproduces the simulation model's outputs as closely as possible. However, the simulation model itself is merely a simplification of the real-world system, often missing relevant processes or suffering from misspecifications e.g., in inputs or boundary conditions. Hints about these might be captured in real-world measurement data, and yet, we typically ignore those hints during surrogate building. In this paper, we propose two novel probabilistic approaches to integrate simulation data and real-world measurement data during surrogate training. The first method trains separate surrogate models for each data source and combines their predictive distributions, while the second incorporates both data sources by training a single surrogate. We show the conceptual differences and benefits of the two approaches through both synthetic and real-world case studies. The results demonstrate the potential of these methods to improve predictive accuracy, predictive coverage, and to diagnose problems in the underlying simulation model. These insights can improve system understanding and future model development.
Causal Invariance Learning via Efficient Optimization of a Nonconvex Objective
Authors: Zhenyu Wang, Yifan Hu, Peter Bühlmann, Zijian Guo
Date: 2024-12-16 00:00:00
Tasks: Causal Discovery

Data from multiple environments offer valuable opportunities to uncover causal relationships among variables. Leveraging the assumption that the causal outcome model remains invariant across heterogeneous environments, state-of-the-art methods attempt to identify causal outcome models by learning invariant prediction models and rely on exhaustive searches over all (exponentially many) covariate subsets. These approaches present two major challenges: 1) determining the conditions under which the invariant prediction model aligns with the causal outcome model, and 2) devising computationally efficient causal discovery algorithms that scale polynomially, instead of exponentially, with the number of covariates. To address both challenges, we focus on the additive intervention regime and propose nearly necessary and sufficient conditions for ensuring that the invariant prediction model matches the causal outcome model. Exploiting the essentially necessary identifiability conditions, we introduce Negative Weight Distributionally Robust Optimization (NegDRO), a nonconvex continuous minimax optimization whose global optimizer recovers the causal outcome model. Unlike standard group DRO problems that maximize over the simplex, NegDRO allows negative weights on environment losses, which break the convexity. Despite its nonconvexity, we demonstrate that a standard gradient method converges to the causal outcome model, and we establish the convergence rate with respect to the sample size and the number of iterations. Our algorithm avoids exhaustive search, making it scalable especially when the number of covariates is large. The numerical results further validate the efficiency of the proposed method.
SPGL: Enhancing Session-based Recommendation with Single Positive Graph Learning
Authors: Tiantian Liang, Zhe Yang
Date: 2024-12-16 00:00:00
Tasks: Graph Learning, Session-Based Recommendations

Session-based recommendation seeks to forecast the next item a user will be interested in, based on their interaction sequences. Due to limited interaction data, session-based recommendation faces the challenge of limited data availability. Traditional methods enhance feature learning by constructing complex models to generate positive and negative samples. This paper proposes a session-based recommendation model using Single Positive optimization loss and Graph Learning (SPGL) to deal with the problem of data sparsity, high model complexity and weak transferability. SPGL utilizes graph convolutional networks to generate global item representations and batch session representations, effectively capturing intrinsic relationships between items. The use of single positive optimization loss improves uniformity of item representations, thereby enhancing recommendation accuracy. In the intent extractor, SPGL considers the hop count of the adjacency matrix when constructing the directed global graph to fully integrate spatial information. It also takes into account the reverse positional information of items when constructing session representations to incorporate temporal information. Comparative experiments across three benchmark datasets, Tmall, RetailRocket and Diginetica, demonstrate the model's effectiveness. The source code can be accessed on https://github.com/liang-tian-tian/SPGL .
Evaluating the Efficacy of Vectocardiographic and ECG Parameters for Efficient Tertiary Cardiology Care Allocation Using Decision Tree Analysis
Authors: Lucas José da Costa, Vinicius Ruiz Uemoto, Mariana F. N. de Marchi, Renato de Aguiar Hortegal, Renata Valeri de Freitas
Date: 2024-12-16 00:00:00

Use real word data to evaluate the performance of the electrocardiographic markers of GEH as features in a machine learning model with Standard ECG features and Risk Factors in Predicting Outcome of patients in a population referred to a tertiary cardiology hospital. Patients forwarded to specific evaluation in a cardiology specialized hospital performed an ECG and a risk factor anamnesis. A series of follow up attendances occurred in periods of 6 months, 12 months and 15 months to check for cardiovascular related events (mortality or new nonfatal cardiovascular events (Stroke, MI, PCI, CS), as identified during 1-year phone follow-ups. The first attendance ECG was measured by a specialist and processed in order to obtain the global electric heterogeneity (GEH) using the Kors Matriz. The ECG measurements, GEH parameters and risk factors were combined for training multiple instances of XGBoost decision trees models. Each instance were optmized for the AUCPR and the instance with higher AUC is chosen as representative to the model. The importance of each parameter for the winner tree model was compared to better understand the improvement from using GEH parameters. The GEH parameters turned out to have statistical significance for this population specially the QRST angle and the SVG. The combined model with the tree parameters class had the best performance. The findings suggest that using VCG features can facilitate more accurate identification of patients who require tertiary care, thereby optimizing resource allocation and improving patient outcomes. Moreover, the decision tree model's transparency and ability to pinpoint critical features make it a valuable tool for clinical decision-making and align well with existing clinical practices.
The Eclipsing Binaries via Artificial Intelligence. II. Need for Speed in PHOEBE Forward Models
Authors: Marcin Wrona, Andrej Prša
Date: 2024-12-16 00:00:00
Tasks: Astronomy, parameter estimation

In modern astronomy, the quantity of data collected has vastly exceeded the capacity for manual analysis, necessitating the use of advanced artificial intelligence (AI) techniques to assist scientists with the most labor-intensive tasks. AI can optimize simulation codes where computational bottlenecks arise from the time required to generate forward models. One such example is PHOEBE, a modeling code for eclipsing binaries (EBs), where simulating individual systems is feasible, but analyzing observables for extensive parameter combinations is highly time-consuming. To address this, we present a fully connected feedforward artificial neural network (ANN) trained on a dataset of over one million synthetic light curves generated with PHOEBE. Optimization of the ANN architecture yielded a model with six hidden layers, each containing 512 nodes, provides an optimized balance between accuracy and computational complexity. Extensive testing enabled us to establish ANN's applicability limits and to quantify the systematic and statistical errors associated with using such networks for EB analysis. Our findings demonstrate the critical role of dilution effects in parameter estimation for EBs, and we outline methods to incorporate these effects in AI-based models. This proposed ANN framework enables a speedup of over four orders of magnitude compared to traditional methods, with systematic errors not exceeding 1\%, and often as low as 0.01\%, across the entire parameter space.
Optimal Gradient Checkpointing for Sparse and Recurrent Architectures using Off-Chip Memory
Authors: Wadjih Bencheikh, Jan Finkbeiner, Emre Neftci
Date: 2024-12-16 00:00:00
Tasks: Computational Efficiency

Recurrent neural networks (RNNs) are valued for their computational efficiency and reduced memory requirements on tasks involving long sequence lengths but require high memory-processor bandwidth to train. Checkpointing techniques can reduce the memory requirements by only storing a subset of intermediate states, the checkpoints, but are still rarely used due to the computational overhead of the additional recomputation phase. This work addresses these challenges by introducing memory-efficient gradient checkpointing strategies tailored for the general class of sparse RNNs and Spiking Neural Networks (SNNs). SNNs are energy efficient alternatives to RNNs thanks to their local, event-driven operation and potential neuromorphic implementation. We use the Intelligence Processing Unit (IPU) as an exemplary platform for architectures with distributed local memory. We exploit its suitability for sparse and irregular workloads to scale SNN training on long sequence lengths. We find that Double Checkpointing emerges as the most effective method, optimizing the use of local memory resources while minimizing recomputation overhead. This approach reduces dependency on slower large-scale memory access, enabling training on sequences over 10 times longer or 4 times larger networks than previously feasible, with only marginal time overhead. The presented techniques demonstrate significant potential to enhance scalability and efficiency in training sparse and recurrent networks across diverse hardware platforms, and highlights the benefits of sparse activations for scalable recurrent neural network training.
Scalable Temporal Anomaly Causality Discovery in Large Systems: Achieving Computational Efficiency with Binary Anomaly Flag Data
Authors: Mulugeta Weldezgina Asres, Christian Walter Omlin, the CMS-HCAL Collaboration
Date: 2024-12-16 00:00:00
Tasks: Causal Discovery, Computational Efficiency

Extracting anomaly causality facilitates diagnostics once monitoring systems detect system faults. Identifying anomaly causes in large systems involves investigating a more extensive set of monitoring variables across multiple subsystems. However, learning causal graphs comes with a significant computational burden that restrains the applicability of most existing methods in real-time and large-scale deployments. In addition, modern monitoring applications for large systems often generate large amounts of binary alarm flags, and the distinct characteristics of binary anomaly data -- the meaning of state transition and data sparsity -- challenge existing causality learning mechanisms. This study proposes an anomaly causal discovery approach (AnomalyCD), addressing the accuracy and computational challenges of generating causal graphs from binary flag data sets. The AnomalyCD framework presents several strategies, such as anomaly flag characteristics incorporating causality testing, sparse data and link compression, and edge pruning adjustment approaches. We validate the performance of this framework on two datasets: monitoring sensor data of the readout-box system of the Compact Muon Solenoid experiment at CERN, and a public data set for information technology monitoring. The results demonstrate the considerable reduction of the computation overhead and moderate enhancement of the accuracy of temporal causal discovery on binary anomaly data sets.