pwc-archive/papers-with-abstracts huggingface dataset:
Extracting human interpretable structure-property relationships in chemistry using XAI and large language models
Authors: Geemi P. Wellawatte, Philippe Schwaller
Date: 2023-11-07 00:00:00
Tasks: Explainable artificial intelligence, Explainable Artificial Intelligence (XAI)

Explainable Artificial Intelligence (XAI) is an emerging field in AI that aims to address the opaque nature of machine learning models. Furthermore, it has been shown that XAI can be used to extract input-output relationships, making them a useful tool in chemistry to understand structure-property relationships. However, one of the main limitations of XAI methods is that they are developed for technically oriented users. We propose the XpertAI framework that integrates XAI methods with large language models (LLMs) accessing scientific literature to generate accessible natural language explanations of raw chemical data automatically. We conducted 5 case studies to evaluate the performance of XpertAI. Our results show that XpertAI combines the strengths of LLMs and XAI tools in generating specific, scientific, and interpretable explanations.
Impact of HPO on AutoML Forecasting Ensembles
Authors: David Hoffmann
Date: 2023-11-07 00:00:00
Tasks: AutoML, Avg, Bayesian Optimisation, Ensemble Learning, Hyperparameter Optimization

A forecasting ensemble consisting of a diverse range of estimators for both local and global univariate forecasting, in particular MQ-CNN,DeepAR, Prophet, NPTS, ARIMA and ETS, can be used to make forecasts for a variety of problems. This paper delves into the aspect of adding different hyperparameter optimization strategies to the deep learning models in such a setup (DeepAR and MQ-CNN), exploring the trade-off between added training cost and the increase in accuracy for different configurations. It shows that in such a setup, adding hyperparameter optimization can lead to performance improvements, with the final setup having a 9.9 % percent accuracy improvement with respect to the avg-wQL over the baseline ensemble without HPO, accompanied by a 65.8 % increase in end-to-end ensemble latency. This improvement is based on an empirical analysis of combining the ensemble pipeline with different tuning strategies, namely Bayesian Optimisation and Hyperband and different configurations of those strategies. In the final configuration, the proposed combination of ensemble learning and HPO outperforms the state of the art commercial AutoML forecasting solution, Amazon Forecast, with a 3.5 % lower error and 16.0 % lower end-to-end ensemble latency.
Expressivity of ReLU-Networks under Convex Relaxations
Authors: Maximilian Baader, Mark Niklas Müller, Yuhao Mao, Martin Vechev
Date: 2023-11-07 00:00:00

Convex relaxations are a key component of training and certifying provably safe neural networks. However, despite substantial progress, a wide and poorly understood accuracy gap to standard networks remains, raising the question of whether this is due to fundamental limitations of convex relaxations. Initial work investigating this question focused on the simple and widely used IBP relaxation. It revealed that some univariate, convex, continuous piecewise linear (CPWL) functions cannot be encoded by any ReLU network such that its IBP-analysis is precise. To explore whether this limitation is shared by more advanced convex relaxations, we conduct the first in-depth study on the expressive power of ReLU networks across all commonly used convex relaxations. We show that: (i) more advanced relaxations allow a larger class of univariate functions to be expressed as precisely analyzable ReLU networks, (ii) more precise relaxations can allow exponentially larger solution spaces of ReLU networks encoding the same functions, and (iii) even using the most precise single-neuron relaxations, it is impossible to construct precisely analyzable ReLU networks that express multivariate, convex, monotone CPWL functions.
The Energy Prediction Smart-Meter Dataset: Analysis of Previous Competitions and Beyond
Authors: Direnc Pekaslan, Jose Maria Alonso-Moral, Kasun Bandara, Christoph Bergmeir, Juan Bernabe-Moreno, Robert Eigenmann, Nils Einecke, Selvi Ergen, Rakshitha Godahewa, Hansika Hewamalage, Jesus Lago, Steffen Limmer, Sven Rebhan, Boris Rabinovich, Dilini Rajapasksha, Heda Song, Christian Wagner, Wenlong Wu, Luis Magdalena, Isaac Triguero
Date: 2023-11-07 00:00:00

This paper presents the real-world smart-meter dataset and offers an analysis of solutions derived from the Energy Prediction Technical Challenges, focusing primarily on two key competitions: the IEEE Computational Intelligence Society (IEEE-CIS) Technical Challenge on Energy Prediction from Smart Meter data in 2020 (named EP) and its follow-up challenge at the IEEE International Conference on Fuzzy Systems (FUZZ-IEEE) in 2021 (named as XEP). These competitions focus on accurate energy consumption forecasting and the importance of interpretability in understanding the underlying factors. The challenge aims to predict monthly and yearly estimated consumption for households, addressing the accurate billing problem with limited historical smart meter data. The dataset comprises 3,248 smart meters, with varying data availability ranging from a minimum of one month to a year. This paper delves into the challenges, solutions and analysing issues related to the provided real-world smart meter data, developing accurate predictions at the household level, and introducing evaluation criteria for assessing interpretability. Additionally, this paper discusses aspects beyond the competitions: opportunities for energy disaggregation and pattern detection applications at the household level, significance of communicating energy-driven factors for optimised billing, and emphasising the importance of responsible AI and data privacy considerations. These aspects provide insights into the broader implications and potential advancements in energy consumption prediction. Overall, these competitions provide a dataset for residential energy research and serve as a catalyst for exploring accurate forecasting, enhancing interpretability, and driving progress towards the discussion of various aspects such as energy disaggregation, demand response programs or behavioural interventions.
Human-AI Collaboration in Thematic Analysis using ChatGPT: A User Study and Design Recommendations
Authors: Lixiang Yan, Vanessa Echeverria, Gloria Fernandez Nieto, Yueqiao Jin, Zachari Swiecki, Linxuan Zhao, Dragan Gašević, Roberto Martinez-Maldonado
Date: 2023-11-07 00:00:00

Generative artificial intelligence (GenAI) offers promising potential for advancing human-AI collaboration in qualitative research. However, existing works focused on conventional machine-learning and pattern-based AI systems, and little is known about how researchers interact with GenAI in qualitative research. This work delves into researchers' perceptions of their collaboration with GenAI, specifically ChatGPT. Through a user study involving ten qualitative researchers, we found ChatGPT to be a valuable collaborator for thematic analysis, enhancing coding efficiency, aiding initial data exploration, offering granular quantitative insights, and assisting comprehension for non-native speakers and non-experts. Yet, concerns about its trustworthiness and accuracy, reliability and consistency, limited contextual understanding, and broader acceptance within the research community persist. We contribute five actionable design recommendations to foster effective human-AI collaboration. These include incorporating transparent explanatory mechanisms, enhancing interface and integration capabilities, prioritising contextual understanding and customisation, embedding human-AI feedback loops and iterative functionality, and strengthening trust through validation mechanisms.
Learned Causal Method Prediction
Authors: Shantanu Gupta, Cheng Zhang, Agrin Hilmkil
Date: 2023-11-07 00:00:00
Tasks: Causal Discovery, Causal Inference, Prediction

For a given causal question, it is important to efficiently decide which causal inference method to use for a given dataset. This is challenging because causal methods typically rely on complex and difficult-to-verify assumptions, and cross-validation is not applicable since ground truth causal quantities are unobserved. In this work, we propose CAusal Method Predictor (CAMP), a framework for predicting the best method for a given dataset. To this end, we generate datasets from a diverse set of synthetic causal models, score the candidate methods, and train a model to directly predict the highest-scoring method for that dataset. Next, by formulating a self-supervised pre-training objective centered on dataset assumptions relevant for causal inference, we significantly reduce the need for costly labeled data and enhance training efficiency. Our strategy learns to map implicit dataset properties to the best method in a data-driven manner. In our experiments, we focus on method prediction for causal discovery. CAMP outperforms selecting any individual candidate method and demonstrates promising generalization to unseen semi-synthetic and real-world benchmarks.
Topology Only Pre-Training: Towards Generalised Multi-Domain Graph Models
Authors: Alex O. Davies, Riku W. Green, Nirav S. Ajmeri, Telmo M. Silva Filho
Date: 2023-11-07 00:00:00
Tasks: Contrastive Learning, Graph Learning, Graph Representation Learning, Representation Learning, Transfer Learning

The principal benefit of unsupervised representation learning is that a pre-trained model can be fine-tuned where data or labels are scarce. Existing approaches for graph representation learning are domain specific, maintaining consistent node and edge features across the pre-training and target datasets. This has precluded transfer to multiple domains. We present Topology Only Pre-Training (ToP), a graph pre-training method based on node and edge feature exclusion. We show positive transfer on evaluation datasets from multiple domains, including domains not present in pre-training data, running directly contrary to assumptions made in contemporary works. On 75% of experiments, ToP models perform significantly $p \leq 0.01$ better than a supervised baseline. Performance is significantly positive on 85.7% of tasks when node and edge features are used in fine-tuning. We further show that out-of-domain topologies can produce more useful pre-training than in-domain. Under ToP we show better transfer from non-molecule pre-training, compared to molecule pre-training, on 79% of molecular benchmarks. Against the limited set of other generalist graph models ToP performs strongly, including against models with many orders of magnitude larger. These findings show that ToP opens broad areas of research in both transfer learning on scarcely populated graph domains and in graph foundation models.
An Expectation-Realization Model for Metaphor Detection
Authors: Oseremen O. Uduehi, Razvan C. Bunescu
Date: 2023-11-07 00:00:00
Tasks: model

We propose a metaphor detection architecture that is structured around two main modules: an expectation component that estimates representations of literal word expectations given a context, and a realization component that computes representations of actual word meanings in context. The overall architecture is trained to learn expectation-realization (ER) patterns that characterize metaphorical uses of words. When evaluated on three metaphor datasets for within distribution, out of distribution, and novel metaphor generalization, the proposed method is shown to obtain results that are competitive or better than state-of-the art. Further increases in metaphor detection accuracy are obtained through ensembling of ER models.
Elastic Information Bottleneck
Authors: Yuyan Ni, Yanyan Lan, Ao Liu, ZhiMing Ma
Date: 2023-11-07 00:00:00
Proceeding: Mathematics 2022 9
Tasks: Domain Adaptation, Representation Learning, Transfer Learning, valid

Information bottleneck is an information-theoretic principle of representation learning that aims to learn a maximally compressed representation that preserves as much information about labels as possible. Under this principle, two different methods have been proposed, i.e., information bottleneck (IB) and deterministic information bottleneck (DIB), and have gained significant progress in explaining the representation mechanisms of deep learning algorithms. However, these theoretical and empirical successes are only valid with the assumption that training and test data are drawn from the same distribution, which is clearly not satisfied in many real-world applications. In this paper, we study their generalization abilities within a transfer learning scenario, where the target error could be decomposed into three components, i.e., source empirical error, source generalization gap (SG), and representation discrepancy (RD). Comparing IB and DIB on these terms, we prove that DIB's SG bound is tighter than IB's while DIB's RD is larger than IB's. Therefore, it is difficult to tell which one is better. To balance the trade-off between SG and the RD, we propose an elastic information bottleneck (EIB) to interpolate between the IB and DIB regularizers, which guarantees a Pareto frontier within the IB framework. Additionally, simulations and real data experiments show that EIB has the ability to achieve better domain adaptation results than IB and DIB, which validates the correctness of our theories.
The Music Meta Ontology: a flexible semantic model for the interoperability of music metadata
Authors: Jacopo de Berardinis, Valentina Anita Carriero, Albert Meroño-Peñuela, Andrea Poltronieri, Valentina Presutti
Date: 2023-11-07 00:00:00
Tasks: Information Retrieval, Retrieval

The semantic description of music metadata is a key requirement for the creation of music datasets that can be aligned, integrated, and accessed for information retrieval and knowledge discovery. It is nonetheless an open challenge due to the complexity of musical concepts arising from different genres, styles, and periods -- standing to benefit from a lingua franca to accommodate various stakeholders (musicologists, librarians, data engineers, etc.). To initiate this transition, we introduce the Music Meta ontology, a rich and flexible semantic model to describe music metadata related to artists, compositions, performances, recordings, and links. We follow eXtreme Design methodologies and best practices for data engineering, to reflect the perspectives and the requirements of various stakeholders into the design of the model, while leveraging ontology design patterns and accounting for provenance at different levels (claims, links). After presenting the main features of Music Meta, we provide a first evaluation of the model, alignments to other schema (Music Ontology, DOREMUS, Wikidata), and support for data transformation.
Temporal Graph Representation Learning with Adaptive Augmentation Contrastive
Authors: Hongjiang Chen, Pengfei Jiao, Huijun Tang, Huaming Wu
Date: 2023-11-07 00:00:00
Tasks: Contrastive Learning, Graph Representation Learning, Representation Learning

Temporal graph representation learning aims to generate low-dimensional dynamic node embeddings to capture temporal information as well as structural and property information. Current representation learning methods for temporal networks often focus on capturing fine-grained information, which may lead to the model capturing random noise instead of essential semantic information. While graph contrastive learning has shown promise in dealing with noise, it only applies to static graphs or snapshots and may not be suitable for handling time-dependent noise. To alleviate the above challenge, we propose a novel Temporal Graph representation learning with Adaptive augmentation Contrastive (TGAC) model. The adaptive augmentation on the temporal graph is made by combining prior knowledge with temporal information, and the contrastive objective function is constructed by defining the augmented inter-view contrast and intra-view contrast. To complement TGAC, we propose three adaptive augmentation strategies that modify topological features to reduce noise from the network. Our extensive experiments on various real networks demonstrate that the proposed model outperforms other temporal graph representation learning methods.
Understanding Tool Discovery and Tool Innovation Using Active Inference
Authors: Poppy Collis, Paul F Kinghorn, Christopher L Buckley
Date: 2023-11-07 00:00:00

The ability to invent new tools has been identified as an important facet of our ability as a species to problem solve in dynamic and novel environments. While the use of tools by artificial agents presents a challenging task and has been widely identified as a key goal in the field of autonomous robotics, far less research has tackled the invention of new tools by agents. In this paper, (1) we articulate the distinction between tool discovery and tool innovation by providing a minimal description of the two concepts under the formalism of active inference. We then (2) apply this description to construct a toy model of tool innovation by introducing the notion of tool affordances into the hidden states of the agent's probabilistic generative model. This particular state factorisation facilitates the ability to not just discover tools but invent them through the offline induction of an appropriate tool property. We discuss the implications of these preliminary results and outline future directions of research.
Enhanced physics-informed neural networks with domain scaling and residual correction methods for multi-frequency elliptic problems
Authors: Deok-Kyu Jang, Hyea Hyun Kim, KyungSoo Kim
Date: 2023-11-07 00:00:00

In this paper, neural network approximation methods are developed for elliptic partial differential equations with multi-frequency solutions. Neural network work approximation methods have advantages over classical approaches in that they can be applied without much concerns on the form of the differential equations or the shape or dimension of the problem domain. When applied to problems with multi-frequency solutions, the performance and accuracy of neural network approximation methods are strongly affected by the contrast of the high- and low-frequency parts in the solutions. To address this issue, domain scaling and residual correction methods are proposed. The efficiency and accuracy of the proposed methods are demonstrated for multi-frequency model problems.
Mini but Mighty: Finetuning ViTs with Mini Adapters
Authors: Imad Eddine Marouf, Enzo Tartaglione, Stéphane Lathuilière
Date: 2023-11-07 00:00:00
Tasks: Transfer Learning

Vision Transformers (ViTs) have become one of the dominant architectures in computer vision, and pre-trained ViT models are commonly adapted to new tasks via fine-tuning. Recent works proposed several parameter-efficient transfer learning methods, such as adapters, to avoid the prohibitive training and storage cost of finetuning. In this work, we observe that adapters perform poorly when the dimension of adapters is small, and we propose MiMi, a training framework that addresses this issue. We start with large adapters which can reach high performance, and iteratively reduce their size. To enable automatic estimation of the hidden dimension of every adapter, we also introduce a new scoring function, specifically designed for adapters, that compares the neuron importance across layers. Our method outperforms existing methods in finding the best trade-off between accuracy and trained parameters across the three dataset benchmarks DomainNet, VTAB, and Multi-task, for a total of 29 datasets.
When Fairness Meets Privacy: Exploring Privacy Threats in Fair Binary Classifiers via Membership Inference Attacks
Authors: Huan Tian, Guangsheng Zhang, Bo Liu, Tianqing Zhu, Ming Ding, Wanlei Zhou
Date: 2023-11-07 00:00:00
Tasks: Fairness, Prediction

Previous studies have developed fairness methods for biased models that exhibit discriminatory behaviors towards specific subgroups. While these models have shown promise in achieving fair predictions, recent research has identified their potential vulnerability to score-based membership inference attacks (MIAs). In these attacks, adversaries can infer whether a particular data sample was used during training by analyzing the model's prediction scores. However, our investigations reveal that these score-based MIAs are ineffective when targeting fairness-enhanced models in binary classifications. The attack models trained to launch the MIAs degrade into simplistic threshold models, resulting in lower attack performance. Meanwhile, we observe that fairness methods often lead to prediction performance degradation for the majority subgroups of the training data. This raises the barrier to successful attacks and widens the prediction gaps between member and non-member data. Building upon these insights, we propose an efficient MIA method against fairness-enhanced models based on fairness discrepancy results (FD-MIA). It leverages the difference in the predictions from both the original and fairness-enhanced models and exploits the observed prediction gaps as attack clues. We also explore potential strategies for mitigating privacy leakages. Extensive experiments validate our findings and demonstrate the efficacy of the proposed method.
Aspects of human memory and Large Language Models
Authors: Romuald A. Janik
Date: 2023-11-07 00:00:00
Tasks: Language Modeling, Language Modelling, Large Language Model

Large Language Models (LLMs) are huge artificial neural networks which primarily serve to generate text, but also provide a very sophisticated probabilistic model of language use. Since generating a semantically consistent text requires a form of effective memory, we investigate the memory properties of LLMs and find surprising similarities with key characteristics of human memory. We argue that the human-like memory properties of the Large Language Model do not follow automatically from the LLM architecture but are rather learned from the statistics of the training textual data. These results strongly suggest that the biological features of human memory leave an imprint on the way that we structure our textual narratives.
Reducing Spatial Fitting Error in Distillation of Denoising Diffusion Models
Authors: Shengzhe Zhou, Zejian Lee, Shengyuan Zhang, Lefan Hou, Changyuan Yang, Guang Yang, Zhiyuan Yang, Lingyun Sun
Date: 2023-11-07 00:00:00
Tasks: Attribute, Denoising, Image Generation, Knowledge Distillation

Denoising Diffusion models have exhibited remarkable capabilities in image generation. However, generating high-quality samples requires a large number of iterations. Knowledge distillation for diffusion models is an effective method to address this limitation with a shortened sampling process but causes degraded generative quality. Based on our analysis with bias-variance decomposition and experimental observations, we attribute the degradation to the spatial fitting error occurring in the training of both the teacher and student model. Accordingly, we propose $\textbf{S}$patial $\textbf{F}$itting-$\textbf{E}$rror $\textbf{R}$eduction $\textbf{D}$istillation model ($\textbf{SFERD}$). SFERD utilizes attention guidance from the teacher model and a designed semantic gradient predictor to reduce the student's fitting error. Empirically, our proposed model facilitates high-quality sample generation in a few function evaluations. We achieve an FID of 5.31 on CIFAR-10 and 9.39 on ImageNet 64$\times$64 with only one step, outperforming existing diffusion methods. Our study provides a new perspective on diffusion distillation by highlighting the intrinsic denoising ability of models. Project link: \url{https://github.com/Sainzerjj/SFERD}.