pwc-archive/papers-with-abstracts huggingface dataset:
CACTUS: Chemistry Agent Connecting Tool-Usage to Science
Authors: Andrew D. McNaughton, Gautham Ramalaxmi, Agustin Kruel, Carter R. Knutson, Rohith A. Varikoti, Neeraj Kumar
Date: 2024-05-02 00:00:00
Tasks: Molecular Property Prediction, Prompt Engineering, Property Prediction

Large language models (LLMs) have shown remarkable potential in various domains, but they often lack the ability to access and reason over domain-specific knowledge and tools. In this paper, we introduced CACTUS (Chemistry Agent Connecting Tool-Usage to Science), an LLM-based agent that integrates cheminformatics tools to enable advanced reasoning and problem-solving in chemistry and molecular discovery. We evaluate the performance of CACTUS using a diverse set of open-source LLMs, including Gemma-7b, Falcon-7b, MPT-7b, Llama2-7b, and Mistral-7b, on a benchmark of thousands of chemistry questions. Our results demonstrate that CACTUS significantly outperforms baseline LLMs, with the Gemma-7b and Mistral-7b models achieving the highest accuracy regardless of the prompting strategy used. Moreover, we explore the impact of domain-specific prompting and hardware configurations on model performance, highlighting the importance of prompt engineering and the potential for deploying smaller models on consumer-grade hardware without significant loss in accuracy. By combining the cognitive capabilities of open-source LLMs with domain-specific tools, CACTUS can assist researchers in tasks such as molecular property prediction, similarity searching, and drug-likeness assessment. Furthermore, CACTUS represents a significant milestone in the field of cheminformatics, offering an adaptable tool for researchers engaged in chemistry and molecular discovery. By integrating the strengths of open-source LLMs with domain-specific tools, CACTUS has the potential to accelerate scientific advancement and unlock new frontiers in the exploration of novel, effective, and safe therapeutic candidates, catalysts, and materials. Moreover, CACTUS's ability to integrate with automated experimentation platforms and make data-driven decisions in real time opens up new possibilities for autonomous discovery.
How Can I Get It Right? Using GPT to Rephrase Incorrect Trainee Responses
Authors: Jionghao Lin, Zifei Han, Danielle R. Thomas, Ashish Gurung, Shivang Gupta, Vincent Aleven, Kenneth R. Koedinger
Date: 2024-05-02 00:00:00

One-on-one tutoring is widely acknowledged as an effective instructional method, conditioned on qualified tutors. However, the high demand for qualified tutors remains a challenge, often necessitating the training of novice tutors (i.e., trainees) to ensure effective tutoring. Research suggests that providing timely explanatory feedback can facilitate the training process for trainees. However, it presents challenges due to the time-consuming nature of assessing trainee performance by human experts. Inspired by the recent advancements of large language models (LLMs), our study employed the GPT-4 model to build an explanatory feedback system. This system identifies trainees' responses in binary form (i.e., correct/incorrect) and automatically provides template-based feedback with responses appropriately rephrased by the GPT-4 model. We conducted our study on 410 responses from trainees across three training lessons: Giving Effective Praise, Reacting to Errors, and Determining What Students Know. Our findings indicate that: 1) using a few-shot approach, the GPT-4 model effectively identifies correct/incorrect trainees' responses from three training lessons with an average F1 score of 0.84 and an AUC score of 0.85; and 2) using the few-shot approach, the GPT-4 model adeptly rephrases incorrect trainees' responses into desired responses, achieving performance comparable to that of human experts.
Efficient Compression of Multitask Multilingual Speech Models
Authors: Thomas Palmeira Ferraz
Date: 2024-05-02 00:00:00
Tasks: Automatic Speech Recognition, Automatic Speech Recognition (ASR), Knowledge Distillation, Quantization, speech-recognition, Speech Recognition

Whisper is a multitask and multilingual speech model covering 99 languages. It yields commendable automatic speech recognition (ASR) results in a subset of its covered languages, but the model still underperforms on a non-negligible number of under-represented languages, a problem exacerbated in smaller model versions. In this work, we examine its limitations, demonstrating the presence of speaker-related (gender, age) and model-related (resourcefulness and model size) bias. Despite that, we show that only model-related bias are amplified by quantization, impacting more low-resource languages and smaller models. Searching for a better compression approach, we propose DistilWhisper, an approach that is able to bridge the performance gap in ASR for these languages while retaining the advantages of multitask and multilingual capabilities. Our approach involves two key strategies: lightweight modular ASR fine-tuning of whisper-small using language-specific experts, and knowledge distillation from whisper-large-v2. This dual approach allows us to effectively boost ASR performance while keeping the robustness inherited from the multitask and multilingual pre-training. Results demonstrate that our approach is more effective than standard fine-tuning or LoRA adapters, boosting performance in the targeted languages for both in- and out-of-domain test sets, while introducing only a negligible parameter overhead at inference.
Foundations for Digital Twins
Authors: Finn Wilson, Regina Hurley, Dan Maxwell, Jon McLellan, John Beverley
Date: 2024-05-02 00:00:00

The growing reliance on digital twins across various industries and domains brings with it semantic interoperability challenges. Ontologies are a well-known strategy for addressing such challenges, though given the complexity of the phenomenon, there are risks of reintroducing the interoperability challenges at the level of ontology representations. In the interest of avoiding such pitfalls, we introduce and defend characterizations of digital twins within the context of the Common Core Ontologies, an extension of the widely-used Basic Formal Ontology. We provide a set of definitions and design patterns relevant to the domain of digital twins, highlighted by illustrative use cases of digital twins and their physical counterparts. In doing so, we provide a foundation on which to build more sophisticated ontological content related and connected to digital twins.
Generative manufacturing systems using diffusion models and ChatGPT
Authors: Xingyu Li, Fei Tao, Wei Ye, Aydin Nassehi, John W. Sutherland
Date: 2024-05-02 00:00:00
Tasks: Decision Making, Diversity

In this study, we introduce Generative Manufacturing Systems (GMS) as a novel approach to effectively manage and coordinate autonomous manufacturing assets, thereby enhancing their responsiveness and flexibility to address a wide array of production objectives and human preferences. Deviating from traditional explicit modeling, GMS employs generative AI, including diffusion models and ChatGPT, for implicit learning from envisioned futures, marking a shift from a model-optimum to a training-sampling decision-making. Through the integration of generative AI, GMS enables complex decision-making through interactive dialogue with humans, allowing manufacturing assets to generate multiple high-quality global decisions that can be iteratively refined based on human feedback. Empirical findings showcase GMS's substantial improvement in system resilience and responsiveness to uncertainties, with decision times reduced from seconds to milliseconds. The study underscores the inherent creativity and diversity in the generated solutions, facilitating human-centric decision-making through seamless and continuous human-machine interactions.
IntraMix: Intra-Class Mixup Generation for Accurate Labels and Neighbors
Authors: Shenghe Zheng, Hongzhi Wang, Xianglong Liu
Date: 2024-05-02 00:00:00
Tasks: Data Augmentation, Node Classification

Graph Neural Networks (GNNs) have shown great performance in various tasks, with the core idea of learning from data labels and aggregating messages within the neighborhood of nodes. However, the common challenges in graphs are twofold: insufficient accurate (high-quality) labels and limited neighbors for nodes, resulting in weak GNNs. Existing graph augmentation methods typically address only one of these challenges, often adding training costs or relying on oversimplified or knowledge-intensive strategies, limiting their generalization. To simultaneously address both challenges faced by graphs in a generalized way, we propose an elegant method called IntraMix. Considering the incompatibility of vanilla Mixup with the complex topology of graphs, IntraMix innovatively employs Mixup among inaccurate labeled data of the same class, generating high-quality labeled data at minimal cost. Additionally, it finds data with high confidence of being clustered into the same group as the generated data to serve as their neighbors, thereby enriching the neighborhoods of graphs. IntraMix efficiently tackles both issues faced by graphs and challenges the prior notion of the limited effectiveness of Mixup in node classification. IntraMix is a theoretically grounded plug-in-play method that can be readily applied to all GNNs. Extensive experiments demonstrate the effectiveness of IntraMix across various GNNs and datasets. Our code is available at: https://github.com/Zhengsh123/IntraMix.
Provably Efficient Reinforcement Learning for Adversarial Restless Multi-Armed Bandits with Unknown Transitions and Bandit Feedback
Authors: Guojun Xiong, Jian Li
Date: 2024-05-02 00:00:00
Tasks: Multi-Armed Bandits, Sequential Decision Making

Restless multi-armed bandits (RMAB) play a central role in modeling sequential decision making problems under an instantaneous activation constraint that at most B arms can be activated at any decision epoch. Each restless arm is endowed with a state that evolves independently according to a Markov decision process regardless of being activated or not. In this paper, we consider the task of learning in episodic RMAB with unknown transition functions and adversarial rewards, which can change arbitrarily across episodes. Further, we consider a challenging but natural bandit feedback setting that only adversarial rewards of activated arms are revealed to the decision maker (DM). The goal of the DM is to maximize its total adversarial rewards during the learning process while the instantaneous activation constraint must be satisfied in each decision epoch. We develop a novel reinforcement learning algorithm with two key contributors: a novel biased adversarial reward estimator to deal with bandit feedback and unknown transitions, and a low-complexity index policy to satisfy the instantaneous activation constraint. We show $\tilde{\mathcal{O}}(H\sqrt{T})$ regret bound for our algorithm, where $T$ is the number of episodes and $H$ is the episode length. To our best knowledge, this is the first algorithm to ensure $\tilde{\mathcal{O}}(\sqrt{T})$ regret for adversarial RMAB in our considered challenging settings.
EchoScene: Indoor Scene Generation via Information Echo over Scene Graph Diffusion
Authors: Guangyao Zhai, Evin Pınar Örnek, Dave Zhenyu Chen, Ruotong Liao, Yan Di, Nassir Navab, Federico Tombari, Benjamin Busam
Date: 2024-05-02 00:00:00
Tasks: 3D Object Retrieval, Denoising, Scene Generation, Texture Synthesis

We present EchoScene, an interactive and controllable generative model that generates 3D indoor scenes on scene graphs. EchoScene leverages a dual-branch diffusion model that dynamically adapts to scene graphs. Existing methods struggle to handle scene graphs due to varying numbers of nodes, multiple edge combinations, and manipulator-induced node-edge operations. EchoScene overcomes this by associating each node with a denoising process and enables collaborative information exchange, enhancing controllable and consistent generation aware of global constraints. This is achieved through an information echo scheme in both shape and layout branches. At every denoising step, all processes share their denoising data with an information exchange unit that combines these updates using graph convolution. The scheme ensures that the denoising processes are influenced by a holistic understanding of the scene graph, facilitating the generation of globally coherent scenes. The resulting scenes can be manipulated during inference by editing the input scene graph and sampling the noise in the diffusion model. Extensive experiments validate our approach, which maintains scene controllability and surpasses previous methods in generation fidelity. Moreover, the generated scenes are of high quality and thus directly compatible with off-the-shelf texture generation. Code and trained models are open-sourced.
Transformer-Based Self-Supervised Learning for Histopathological Classification of Ischemic Stroke Clot Origin
Authors: K. Yeh, M. S. Jabal, V. Gupta, D. F. Kallmes, W. Brinjikji, B. S. Erdal
Date: 2024-05-01 00:00:00
Tasks: Deep Learning, Diagnostic, Self-Supervised Learning, Transfer Learning, whole slide images

Background and Purpose: Identifying the thromboembolism source in ischemic stroke is crucial for treatment and secondary prevention yet is often undetermined. This study describes a self-supervised deep learning approach in digital pathology of emboli for classifying ischemic stroke clot origin from histopathological images. Methods: The dataset included whole slide images (WSI) from the STRIP AI Kaggle challenge, consisting of retrieved clots from ischemic stroke patients following mechanical thrombectomy. Transformer-based deep learning models were developed using transfer learning and self-supervised pretraining for classifying WSI. Customizations included an attention pooling layer, weighted loss function, and threshold optimization. Various model architectures were tested and compared, and model performances were primarily evaluated using weighted logarithmic loss. Results: The model achieved a logloss score of 0.662 in cross-validation and 0.659 on the test set. Different model backbones were compared, with the swin_large_patch4_window12_384 showed higher performance. Thresholding techniques for clot origin classification were employed to balance false positives and negatives. Conclusion: The study demonstrates the extent of efficacy of transformer-based deep learning models in identifying ischemic stroke clot origins from histopathological images and emphasizes the need for refined modeling techniques specifically adapted to thrombi WSI. Further research is needed to improve model performance, interpretability, validate its effectiveness. Future enhancement could include integrating larger patient cohorts, advanced preprocessing strategies, and exploring ensemble multimodal methods for enhanced diagnostic accuracy.
LOTUS: Improving Transformer Efficiency with Sparsity Pruning and Data Lottery Tickets
Authors: Ojasw Upadhyay
Date: 2024-05-01 00:00:00

Vision transformers have revolutionized computer vision, but their computational demands present challenges for training and deployment. This paper introduces LOTUS (LOttery Transformers with Ultra Sparsity), a novel method that leverages data lottery ticket selection and sparsity pruning to accelerate vision transformer training while maintaining accuracy. Our approach focuses on identifying and utilizing the most informative data subsets and eliminating redundant model parameters to optimize the training process. Through extensive experiments, we demonstrate the effectiveness of LOTUS in achieving rapid convergence and high accuracy with significantly reduced computational requirements. This work highlights the potential of combining data selection and sparsity techniques for efficient vision transformer training, opening doors for further research and development in this area.
MESA: Cooperative Meta-Exploration in Multi-Agent Learning through Exploiting State-Action Space Structure
Authors: Zhicheng Zhang, Yancheng Liang, Yi Wu, Fei Fang
Date: 2024-05-01 00:00:00
Tasks: Efficient Exploration, MuJoCo, Multi-agent Reinforcement Learning

Multi-agent reinforcement learning (MARL) algorithms often struggle to find strategies close to Pareto optimal Nash Equilibrium, owing largely to the lack of efficient exploration. The problem is exacerbated in sparse-reward settings, caused by the larger variance exhibited in policy learning. This paper introduces MESA, a novel meta-exploration method for cooperative multi-agent learning. It learns to explore by first identifying the agents' high-rewarding joint state-action subspace from training tasks and then learning a set of diverse exploration policies to "cover" the subspace. These trained exploration policies can be integrated with any off-policy MARL algorithm for test-time tasks. We first showcase MESA's advantage in a multi-step matrix game. Furthermore, experiments show that with learned exploration policies, MESA achieves significantly better performance in sparse-reward tasks in several multi-agent particle environments and multi-agent MuJoCo environments, and exhibits the ability to generalize to more challenging tasks at test time.
Characterising the Creative Process in Humans and Large Language Models
Authors: Surabhi S. Nath, Peter Dayan, Claire Stevenson
Date: 2024-05-01 00:00:00
Tasks: Sentence, Sentence Embeddings

Large language models appear quite creative, often performing on par with the average human on creative tasks. However, research on LLM creativity has focused solely on \textit{products}, with little attention on the creative \textit{process}. Process analyses of human creativity often require hand-coded categories or exploit response times, which do not apply to LLMs. We provide an automated method to characterise how humans and LLMs explore semantic spaces on the Alternate Uses Task, and contrast with behaviour in a Verbal Fluency Task. We use sentence embeddings to identify response categories and compute semantic similarities, which we use to generate jump profiles. Our results corroborate earlier work in humans reporting both persistent (deep search in few semantic spaces) and flexible (broad search across multiple semantic spaces) pathways to creativity, where both pathways lead to similar creativity scores. LLMs were found to be biased towards either persistent or flexible paths, that varied across tasks. Though LLMs as a population match human profiles, their relationship with creativity is different, where the more flexible models score higher on creativity. Our dataset and scripts are available on \href{https://github.com/surabhisnath/Creative_Process}{GitHub}.
Wake Vision: A Tailored Dataset and Benchmark Suite for TinyML Computer Vision Applications
Authors: Colby Banbury, Emil Njor, Andrea Mattia Garavagno, Matthew Stewart, Pete Warden, Manjunath Kudlur, Nat Jeffries, Xenofon Fafoutis, Vijay Janapa Reddi
Date: 2024-05-01 00:00:00
Tasks: Human Detection, Knowledge Distillation, Quantization

Tiny machine learning (TinyML) for low-power devices lacks robust datasets for development. We present Wake Vision, a large-scale dataset for person detection that contains over 6 million quality-filtered images. We provide two variants: Wake Vision (Large) and Wake Vision (Quality), leveraging the large variant for pretraining and knowledge distillation, while the higher-quality labels drive final model performance. The manually labeled validation and test sets reduce error rates from 7.8% to 2.2% compared to previous standards. In addition, we introduce five detailed benchmark sets to evaluate model performance in real-world scenarios, including varying lighting, camera distances, and demographic characteristics. Training with Wake Vision improves accuracy by 1.93% over existing datasets, demonstrating the importance of dataset quality for low-capacity models and dataset size for high-capacity models. The dataset, benchmarks, code, and models are available under the CC-BY 4.0 license, maintained by the Edge AI Foundation.
Markov flow policy -- deep MC
Authors: Nitsan Soffair, Gilad Katz
Date: 2024-05-01 00:00:00
Tasks: MuJoCo

Discounted algorithms often encounter evaluation errors due to their reliance on short-term estimations, which can impede their efficacy in addressing simple, short-term tasks and impose undesired temporal discounts (\(\gamma\)). Interestingly, these algorithms are often tested without applying a discount, a phenomenon we refer as the \textit{train-test bias}. In response to these challenges, we propose the Markov Flow Policy, which utilizes a non-negative neural network flow to enable comprehensive forward-view predictions. Through integration into the TD7 codebase and evaluation using the MuJoCo benchmark, we observe significant performance improvements, positioning MFP as a straightforward, practical, and easily implementable solution within the domain of average rewards algorithms.
Beyond Human Vision: The Role of Large Vision Language Models in Microscope Image Analysis
Authors: Prateek Verma, Minh-Hao Van, Xintao Wu
Date: 2024-05-01 00:00:00
Tasks: Image Captioning, Question Answering, Spatial Reasoning, Universal Segmentation, Visual Question Answering, Visual Question Answering (VQA)

Vision language models (VLMs) have recently emerged and gained the spotlight for their ability to comprehend the dual modality of image and textual data. VLMs such as LLaVA, ChatGPT-4, and Gemini have recently shown impressive performance on tasks such as natural image captioning, visual question answering (VQA), and spatial reasoning. Additionally, a universal segmentation model by Meta AI, Segment Anything Model (SAM) shows unprecedented performance at isolating objects from unforeseen images. Since medical experts, biologists, and materials scientists routinely examine microscopy or medical images in conjunction with textual information in the form of captions, literature, or reports, and draw conclusions of great importance and merit, it is indubitably essential to test the performance of VLMs and foundation models such as SAM, on these images. In this study, we charge ChatGPT, LLaVA, Gemini, and SAM with classification, segmentation, counting, and VQA tasks on a variety of microscopy images. We observe that ChatGPT and Gemini are impressively able to comprehend the visual features in microscopy images, while SAM is quite capable at isolating artefacts in a general sense. However, the performance is not close to that of a domain expert - the models are readily encumbered by the introduction of impurities, defects, artefact overlaps and diversity present in the images.