pwc-archive/papers-with-abstracts huggingface dataset:
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
Authors: Haiyang Yu, Meng Liu, Youzhi Luo, Alex Strasser, Xiaofeng Qian, Xiaoning Qian, Shuiwang Ji
Date: 2023-06-15 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Atomic Forces

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.
OCT-SelfNet: A Self-Supervised Framework with Multi-Modal Datasets for Generalized and Robust Retinal Disease Detection
Authors: Fatema-E Jannat, Sina Gholami, Minhaj Nur Alam, Hamed Tabkhi
Date: 2024-01-22 00:00:00

Despite the revolutionary impact of AI and the development of locally trained algorithms, achieving widespread generalized learning from multi-modal data in medical AI remains a significant challenge. This gap hinders the practical deployment of scalable medical AI solutions. Addressing this challenge, our research contributes a self-supervised robust machine learning framework, OCT-SelfNet, for detecting eye diseases using optical coherence tomography (OCT) images. In this work, various data sets from various institutions are combined enabling a more comprehensive range of representation. Our method addresses the issue using a two-phase training approach that combines self-supervised pretraining and supervised fine-tuning with a mask autoencoder based on the SwinV2 backbone by providing a solution for real-world clinical deployment. Extensive experiments on three datasets with different encoder backbones, low data settings, unseen data settings, and the effect of augmentation show that our method outperforms the baseline model, Resnet-50 by consistently attaining AUC-ROC performance surpassing 77% across all tests, whereas the baseline model exceeds 54%. Moreover, in terms of the AUC-PR metric, our proposed method exceeded 42%, showcasing a substantial increase of at least 10% in performance compared to the baseline, which exceeded only 33%. This contributes to our understanding of our approach's potential and emphasizes its usefulness in clinical settings.
Contrastive Learning and Cycle Consistency-based Transductive Transfer Learning for Target Annotation
Authors: Shoaib Meraj Sami, Md Mahedi Hasan, Nasser M. Nasrabadi, Raghuveer Rao
Date: 2024-01-22 00:00:00
Tasks: Contrastive Learning, Transfer Learning, Translation

Annotating automatic target recognition (ATR) is a highly challenging task, primarily due to the unavailability of labeled data in the target domain. Hence, it is essential to construct an optimal target domain classifier by utilizing the labeled information of the source domain images. The transductive transfer learning (TTL) method that incorporates a CycleGAN-based unpaired domain translation network has been previously proposed in the literature for effective ATR annotation. Although this method demonstrates great potential for ATR, it severely suffers from lower annotation performance, higher Fr\'echet Inception Distance (FID) score, and the presence of visual artifacts in the synthetic images. To address these issues, we propose a hybrid contrastive learning base unpaired domain translation (H-CUT) network that achieves a significantly lower FID score. It incorporates both attention and entropy to emphasize the domain-specific region, a noisy feature mixup module to generate high variational synthetic negative patches, and a modulated noise contrastive estimation (MoNCE) loss to reweight all negative patches using optimal transport for better performance. Our proposed contrastive learning and cycle-consistency-based TTL (C3TTL) framework consists of two H-CUT networks and two classifiers. It simultaneously optimizes cycle-consistency, MoNCE, and identity losses. In C3TTL, two H-CUT networks have been employed through a bijection mapping to feed the reconstructed source domain images into a pretrained classifier to guide the optimal target domain classifier. Extensive experimental analysis conducted on three ATR datasets demonstrates that the proposed C3TTL method is effective in annotating civilian and military vehicles, as well as ship targets.
Towards a prioritised use of transportation infrastructures: the case of vehicle-specific dynamic access restrictions to city centres
Authors: Holger Billhardt, Alberto Fernández, Pasqual Martí, Javier Prieto Tejedor, Sascha Ossowski
Date: 2024-01-22 00:00:00

One of the main problems that local authorities of large cities have to face is the regulation of urban mobility. They need to provide the means to allow for the efficient movement of people and distribution of goods. However, the provisioning of transportation services needs to take into account general global objectives, like reducing emissions and having more healthy living environments, which may not always be aligned with individual interests. Urban mobility is usually provided through a transport infrastructure that includes all the elements that support mobility. On many occasions, the capacity of the elements of this infrastructure is lower than the actual demand and thus different transportation activities compete for their use. In this paper, we argue that scarce transport infrastructure elements should be assigned dynamically and in a prioritised manner to transport activities that have a higher utility from the point of view of society; for example, activities that produce less pollution and provide more value to society. In this paper, we define a general model for prioritizing the use of a particular type of transportation infrastructure element called time-unlimited elements, whose usage time is unknown a priori, and illustrate its dynamics through two use cases: vehicle-specific dynamic access restriction in city centres (i) based on the usage levels of available parking spaces and (ii) to assure sustained admissible air quality levels in the city centre. We carry out several experiments using the SUMO traffic simulation tool to evaluate our proposal.
Fine-tuning Large Language Models for Multigenerator, Multidomain, and Multilingual Machine-Generated Text Detection
Authors: Feng Xiong, Thanet Markchom, Ziwei Zheng, Subin Jung, Varun Ojha, HuiZhi Liang
Date: 2024-01-22 00:00:00
Tasks: Binary Classification, Classification, Multi-class Classification, text-classification, Text Classification, Text Detection

SemEval-2024 Task 8 introduces the challenge of identifying machine-generated texts from diverse Large Language Models (LLMs) in various languages and domains. The task comprises three subtasks: binary classification in monolingual and multilingual (Subtask A), multi-class classification (Subtask B), and mixed text detection (Subtask C). This paper focuses on Subtask A & B. Each subtask is supported by three datasets for training, development, and testing. To tackle this task, two methods: 1) using traditional machine learning (ML) with natural language preprocessing (NLP) for feature extraction, and 2) fine-tuning LLMs for text classification. The results show that transformer models, particularly LoRA-RoBERTa, exceed traditional ML methods in effectiveness, with majority voting being particularly effective in multilingual contexts for identifying machine-generated texts.
Streamlining Advanced Taxi Assignment Strategies based on Legal Analysis
Authors: Holger Billhardt, José-Antonio Santos, Alberto Fernández, Mar Moreno, Sascha Ossowski, José A. Rodríguez
Date: 2024-01-22 00:00:00

In recent years many novel applications have appeared that promote the provision of services and activities in a collaborative manner. The key idea behind such systems is to take advantage of idle or underused capacities of existing resources, in order to provide improved services that assist people in their daily tasks, with additional functionality, enhanced efficiency, and/or reduced cost. Particularly in the domain of urban transportation, many researchers have put forward novel ideas, which are then implemented and evaluated through prototypes that usually draw upon AI methods and tools. However, such proposals also bring up multiple non-technical issues that need to be identified and addressed adequately if such systems are ever meant to be applied to the real world. While, in practice, legal and ethical aspects related to such AI-based systems are seldomly considered in the beginning of the research and development process, we argue that they not only restrict design decisions, but can also help guiding them. In this manuscript, we set out from a prototype of a taxi coordination service that mediates between individual (and autonomous) taxis and potential customers. After representing key aspects of its operation in a semi-structured manner, we analyse its viability from the viewpoint of current legal restrictions and constraints, so as to identify additional non-functional requirements as well as options to address them. Then, we go one step ahead, and actually modify the existing prototype to incorporate the previously identified recommendations. Performing experiments with this improved system helps us identify the most adequate option among several legally admissible alternatives.
Smart Recommendations for Renting Bikes in Bike Sharing Systems
Authors: Holger Billhardt, Alberto Fernández, Sascha Ossowski
Date: 2024-01-22 00:00:00

Vehicle-sharing systems -- such as bike-, car-, or motorcycle-sharing systems -- have become increasingly popular in big cities in recent years. On the one hand, they provide a cheaper and environmentally friendlier means of transportation than private cars, and on the other hand, they satisfy the individual mobility demands of citizens better than traditional public transport systems. One of their advantages in this regard is their availability, e.g., the possibility of taking (or leaving) a vehicle almost anywhere in a city. This availability obviously depends on different strategic and operational management decisions and policies, such as the dimension of the fleet or the (re)distribution of vehicles. Agglutination problems -- where, due to usage patterns, available vehicles are concentrated in certain areas, whereas no vehicles are available in others -- are quite common in such systems, and need to be dealt with. Research has been dedicated to this problem, specifying different techniques to reduce imbalanced situations. In this paper, we present and compare strategies for recommending stations to users who wish to rent or return bikes in station-based bike-sharing systems. Our first contribution is a novel recommendation strategy based on queuing theory that recommends stations based on their utility to the user in terms of lower distance and higher probability of finding a bike or slot. Then, we go one step further, defining a strategy that recommends stations by combining the utility of a particular user with the utility of the global system, measured in terms of the improvement in the distribution of bikes and slots with respect to the expected future demand, with the aim of implicitly avoiding or alleviating balancing problems. We present several experiments to evaluate our proposal with real data from the bike sharing system BiciMAD in Madrid.
GRATH: Gradual Self-Truthifying for Large Language Models
Authors: Weixin Chen, Dawn Song, Bo Li
Date: 2024-01-22 00:00:00
Tasks: TruthfulQA

Truthfulness is paramount for large language models (LLMs) as they are increasingly deployed in real-world applications. However, existing LLMs still struggle with generating truthful content, as evidenced by their modest performance on benchmarks like TruthfulQA. To address this issue, we propose GRAdual self-truTHifying (GRATH), a novel post-processing method to enhance truthfulness of LLMs. GRATH utilizes out-of-domain question prompts to generate pairwise truthfulness training data with each pair containing a question and its correct and incorrect answers, and then optimizes the model via direct preference optimization (DPO) to learn from the truthfulness difference between answer pairs. GRATH iteratively refines truthfulness data and updates the model, leading to a gradual improvement in model truthfulness in a self-supervised manner. Empirically, we evaluate GRATH using different 7B-LLMs and compare with LLMs with similar or even larger sizes on benchmark datasets. Our results show that GRATH effectively improves LLMs' truthfulness without compromising other core capabilities. Notably, GRATH achieves state-of-the-art performance on TruthfulQA, with MC1 accuracy of 54.71% and MC2 accuracy of 69.10%, which even surpass those on 70B-LLMs.
Multi-Agent Dynamic Relational Reasoning for Social Robot Navigation
Authors: Jiachen Li, Chuanbo Hua, Jianpeng Yao, Hengbo Ma, Jinkyoo Park, Victoria Dax, Mykel J. Kochenderfer
Date: 2024-01-22 00:00:00
Tasks: Deep Reinforcement Learning, Relational Reasoning, Robot Navigation, Trajectory Planning, Trajectory Prediction

Social robot navigation can be helpful in various contexts of daily life but requires safe human-robot interactions and efficient trajectory planning. While modeling pairwise relations has been widely studied in multi-agent interacting systems, the ability to capture larger-scale group-wise activities is limited. In this paper, we propose a systematic relational reasoning approach with explicit inference of the underlying dynamically evolving relational structures, and we demonstrate its effectiveness for multi-agent trajectory prediction and social robot navigation. In addition to the edges between pairs of nodes (i.e., agents), we propose to infer hyperedges that adaptively connect multiple nodes to enable group-wise reasoning in an unsupervised manner. Our approach infers dynamically evolving relation graphs and hypergraphs to capture the evolution of relations, which the trajectory predictor employs to generate future states. Meanwhile, we propose to regularize the sharpness and sparsity of the learned relations and the smoothness of the relation evolution, which proves to enhance training stability and model performance. The proposed approach is validated on synthetic crowd simulations and real-world benchmark datasets. Experiments demonstrate that the approach infers reasonable relations and achieves state-of-the-art prediction performance. In addition, we present a deep reinforcement learning (DRL) framework for social robot navigation, which incorporates relational reasoning and trajectory prediction systematically. In a group-based crowd simulation, our method outperforms the strongest baseline by a significant margin in terms of safety, efficiency, and social compliance in dense, interactive scenarios. We also demonstrate the practical applicability of our method with real-world robot experiments. The code and videos can be found at https://relational-reasoning-nav.github.io/.
Cloud-based XAI Services for Assessing Open Repository Models Under Adversarial Attacks
Authors: Zerui Wang, Yan Liu
Date: 2024-01-22 00:00:00

The opacity of AI models necessitates both validation and evaluation before their integration into services. To investigate these models, explainable AI (XAI) employs methods that elucidate the relationship between input features and output predictions. The operations of XAI extend beyond the execution of a single algorithm, involving a series of activities that include preprocessing data, adjusting XAI to align with model parameters, invoking the model to generate predictions, and summarizing the XAI results. Adversarial attacks are well-known threats that aim to mislead AI models. The assessment complexity, especially for XAI, increases when open-source AI models are subject to adversarial attacks, due to various combinations. To automate the numerous entities and tasks involved in XAI-based assessments, we propose a cloud-based service framework that encapsulates computing components as microservices and organizes assessment tasks into pipelines. The current XAI tools are not inherently service-oriented. This framework also integrates open XAI tool libraries as part of the pipeline composition. We demonstrate the application of XAI services for assessing five quality attributes of AI models: (1) computational cost, (2) performance, (3) robustness, (4) explanation deviation, and (5) explanation resilience across computer vision and tabular cases. The service framework generates aggregated analysis that showcases the quality attributes for more than a hundred combination scenarios.
Agreement Technologies for Coordination in Smart Cities
Authors: Holger Billhardt, Alberto Fernández, Marin Lujak, Sascha Ossowski
Date: 2024-01-21 00:00:00

Many challenges in today's society can be tackled by distributed open systems. This is particularly true for domains that are commonly perceived under the umbrella of smart cities, such as intelligent transportation, smart energy grids, or participative governance. When designing computer applications for these domains, it is necessary to account for the fact that the elements of such systems, often called software agents, are usually made by different designers and act on behalf of particular stakeholders. Furthermore, it is unknown at design time when such agents will enter or leave the system, and what interests new agents will represent. To instil coordination in such systems is particularly demanding, as usually only part of them can be directly controlled at runtime. Agreement technologies refer to a sandbox of tools and mechanisms for the development of such open multiagent systems, which are based on the notion of agreement. In this paper, we argue that agreement technologies are a suitable means for achieving coordination in smart city domains, and back our claim through examples of several real-world applications.
Emergent Dominance Hierarchies in Reinforcement Learning Agents
Authors: Ram Rachum, Yonatan Nakar, Bill Tomlinson, Nitay Alon, Reuth Mirsky
Date: 2024-01-21 00:00:00
Tasks: Multi-agent Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Modern Reinforcement Learning (RL) algorithms are able to outperform humans in a wide variety of tasks. Multi-agent reinforcement learning (MARL) settings present additional challenges, and successful cooperation in mixed-motive groups of agents depends on a delicate balancing act between individual and group objectives. Social conventions and norms, often inspired by human institutions, are used as tools for striking this balance. In this paper, we examine a fundamental, well-studied social convention that underlies cooperation in both animal and human societies: dominance hierarchies. We adapt the ethological theory of dominance hierarchies to artificial agents, borrowing the established terminology and definitions with as few amendments as possible. We demonstrate that populations of RL agents, operating without explicit programming or intrinsic rewards, can invent, learn, enforce, and transmit a dominance hierarchy to new populations. The dominance hierarchies that emerge have a similar structure to those studied in chickens, mice, fish, and other species.
Exploring consumers response to text-based chatbots in e-commerce: The moderating role of task complexity and chatbot disclosure
Authors: Xusen Cheng, Ying Bao, Alex Zarifis, Wankun Gong, Jian Mou
Date: 2024-01-20 00:00:00
Tasks: Chatbot

Artificial intelligence based chatbots have brought unprecedented business potential. This study aims to explore consumers trust and response to a text-based chatbot in ecommerce, involving the moderating effects of task complexity and chatbot identity disclosure. A survey method with 299 useable responses was conducted in this research. This study adopted the ordinary least squares regression to test the hypotheses. First, the consumers perception of both the empathy and friendliness of the chatbot positively impacts their trust in it. Second, task complexity negatively moderates the relationship between friendliness and consumers trust. Third, disclosure of the text based chatbot negatively moderates the relationship between empathy and consumers trust, while it positively moderates the relationship between friendliness and consumers trust. Fourth, consumers trust in the chatbot increases their reliance on the chatbot and decreases their resistance to the chatbot in future interactions. Adopting the stimulus organism response framework, this study provides important insights on consumers perception and response to the text-based chatbot. The findings of this research also make suggestions that can increase consumers positive responses to text based chatbots. Extant studies have investigated the effects of automated bots attributes on consumers perceptions. However, the boundary conditions of these effects are largely ignored. This research is one of the first attempts to provide a deep understanding of consumers responses to a chatbot.
Large-scale Reinforcement Learning for Diffusion Models
Authors: Yinan Zhang, Eric Tzeng, Yilun Du, Dmitry Kislyuk
Date: 2024-01-20 00:00:00
Tasks: Diversity, Ethics, Fairness, Image Generation, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Text-to-image diffusion models are a class of deep generative models that have demonstrated an impressive capacity for high-quality image generation. However, these models are susceptible to implicit biases that arise from web-scale text-image training pairs and may inaccurately model aspects of images we care about. This can result in suboptimal samples, model bias, and images that do not align with human ethics and preferences. In this paper, we present an effective scalable algorithm to improve diffusion models using Reinforcement Learning (RL) across a diverse set of reward functions, such as human preference, compositionality, and fairness over millions of images. We illustrate how our approach substantially outperforms existing methods for aligning diffusion models with human preferences. We further illustrate how this substantially improves pretrained Stable Diffusion (SD) models, generating samples that are preferred by humans 80.3% of the time over those from the base SD model while simultaneously improving both the composition and diversity of generated samples.