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The Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey

arXiv.org Artificial Intelligence

The precise prediction of molecular properties is essential for advancements in drug development, particularly in virtual screening and compound optimization. The recent introduction of numerous deep learning-based methods has shown remarkable potential in enhancing molecular property prediction (MPP), especially improving accuracy and insights into molecular structures. Yet, two critical questions arise: does the integration of domain knowledge augment the accuracy of molecular property prediction and does employing multi-modal data fusion yield more precise results than unique data source methods? To explore these matters, we comprehensively review and quantitatively analyze recent deep learning methods based on various benchmarks. We discover that integrating molecular information will improve both MPP regression and classification tasks by upto 3.98% and 1.72%, respectively. We also discover that the utilizing 3-dimensional information with 1-dimensional and 2-dimensional information simultaneously can substantially enhance MPP upto 4.2%. The two consolidated insights offer crucial guidance for future advancements in drug discovery.


Learning by Watching: A Review of Video-based Learning Approaches for Robot Manipulation

arXiv.org Artificial Intelligence

Robot learning of manipulation skills is hindered by the scarcity of diverse, unbiased datasets. While curated datasets can help, challenges remain in generalizability and real-world transfer. Meanwhile, large-scale "in-the-wild" video datasets have driven progress in computer vision through self-supervised techniques. Translating this to robotics, recent works have explored learning manipulation skills by passively watching abundant videos sourced online. Showing promising results, such video-based learning paradigms provide scalable supervision while reducing dataset bias. This survey reviews foundations such as video feature representation learning techniques, object affordance understanding, 3D hand/body modeling, and large-scale robot resources, as well as emerging techniques for acquiring robot manipulation skills from uncontrolled video demonstrations. We discuss how learning only from observing large-scale human videos can enhance generalization and sample efficiency for robotic manipulation. The survey summarizes video-based learning approaches, analyses their benefits over standard datasets, survey metrics, and benchmarks, and discusses open challenges and future directions in this nascent domain at the intersection of computer vision, natural language processing, and robot learning.


Review of multimodal machine learning approaches in healthcare

arXiv.org Artificial Intelligence

Machine learning methods in healthcare have traditionally focused on using data from a single modality, limiting their ability to effectively replicate the clinical practice of integrating multiple sources of information for improved decision making. Clinicians typically rely on a variety of data sources including patients' demographic information, laboratory data, vital signs and various imaging data modalities to make informed decisions and contextualise their findings. Recent advances in machine learning have facilitated the more efficient incorporation of multimodal data, resulting in applications that better represent the clinician's approach. Here, we provide a review of multimodal machine learning approaches in healthcare, offering a comprehensive overview of recent literature. We discuss the various data modalities used in clinical diagnosis, with a particular emphasis on imaging data. We evaluate fusion techniques, explore existing multimodal datasets and examine common training strategies.


Improving Pallet Detection Using Synthetic Data

arXiv.org Artificial Intelligence

The use of synthetic data in machine learning saves a significant amount of time when implementing an effective object detector. However, there is limited research in this domain. This study aims to improve upon previously applied implementations in the task of instance segmentation of pallets in a warehouse environment. This study proposes using synthetically generated domain-randomised data as well as data generated through Unity to achieve this. This study achieved performance improvements on the stacked and racked pallet categories by 69% and 50% mAP50, respectively when being evaluated on real data. Additionally, it was found that there was a considerable impact on the performance of a model when it was evaluated against images in a darker environment, dropping as low as 3% mAP50 when being evaluated on images with an 80% brightness reduction. This study also created a two-stage detector that used YOLOv8 and SAM, but this proved to have unstable performance. The use of domain-randomised data proved to have negligible performance improvements when compared to the Unity-generated data.


Quantum Speedup for Spectral Approximation of Kronecker Products

arXiv.org Artificial Intelligence

Given its widespread application in machine learning and optimization, the Kronecker product emerges as a pivotal linear algebra operator. However, its computational demands render it an expensive operation, leading to heightened costs in spectral approximation of it through traditional computation algorithms. Existing classical methods for spectral approximation exhibit a linear dependency on the matrix dimension denoted by $n$, considering matrices of size $A_1 \in \mathbb{R}^{n \times d}$ and $A_2 \in \mathbb{R}^{n \times d}$. Our work introduces an innovative approach to efficiently address the spectral approximation of the Kronecker product $A_1 \otimes A_2$ using quantum methods. By treating matrices as quantum states, our proposed method significantly reduces the time complexity of spectral approximation to $O_{d,\epsilon}(\sqrt{n})$.


Making a prototype of Seoul historical sites chatbot using Langchain

arXiv.org Artificial Intelligence

In this paper, we are going to share a draft of the development of a conversational agent created to disseminate information about historical sites located in the Seoul. The primary objective of the agent is to increase awareness among visitors who are not familiar with Seoul, about the presence and precise locations of valuable cultural heritage sites. It aims to promote a basic understanding of Korea's rich and diverse cultural history. The agent is thoughtfully designed for accessibility in English and utilizes data generously provided by the Seoul Metropolitan Government. Despite the limited data volume, it consistently delivers reliable and accurate responses, seamlessly aligning with the available information. We have meticulously detailed the methodologies employed in creating this agent and provided a comprehensive overview of its underlying structure within the paper. Additionally, we delve into potential improvements to enhance this initial version of the system, with a primary emphasis on expanding the available data through our prompting. In conclusion, we provide an in-depth discussion of our expectations regarding the future impact of this agent in promoting and facilitating the sharing of historical sites.


TL;DR Progress: Multi-faceted Literature Exploration in Text Summarization

arXiv.org Artificial Intelligence

This paper presents TL;DR Progress, a new tool for exploring the literature on neural text summarization. It organizes 514~papers based on a comprehensive annotation scheme for text summarization approaches and enables fine-grained, faceted search. Each paper was manually annotated to capture aspects such as evaluation metrics, quality dimensions, learning paradigms, challenges addressed, datasets, and document domains. In addition, a succinct indicative summary is provided for each paper, consisting of automatically extracted contextual factors, issues, and proposed solutions. The tool is available online at https://www.tldr-progress.de, a demo video at https://youtu.be/uCVRGFvXUj8


Generative Echo Chamber? Effects of LLM-Powered Search Systems on Diverse Information Seeking

arXiv.org Artificial Intelligence

Large language models (LLMs) powered conversational search systems have already been used by hundreds of millions of people, and are believed to bring many benefits over conventional search. However, while decades of research and public discourse interrogated the risk of search systems in increasing selective exposure and creating echo chambers -- limiting exposure to diverse opinions and leading to opinion polarization, little is known about such a risk of LLM-powered conversational search. We conduct two experiments to investigate: 1) whether and how LLM-powered conversational search increases selective exposure compared to conventional search; 2) whether and how LLMs with opinion biases that either reinforce or challenge the user's view change the effect. Overall, we found that participants engaged in more biased information querying with LLM-powered conversational search, and an opinionated LLM reinforcing their views exacerbated this bias. These results present critical implications for the development of LLMs and conversational search systems, and the policy governing these technologies.


VIALM: A Survey and Benchmark of Visually Impaired Assistance with Large Models

arXiv.org Artificial Intelligence

Visually Impaired Assistance (VIA) aims to automatically help the visually impaired (VI) handle daily activities. The advancement of VIA primarily depends on developments in Computer Vision (CV) and Natural Language Processing (NLP), both of which exhibit cutting-edge paradigms with large models (LMs). Furthermore, LMs have shown exceptional multimodal abilities to tackle challenging physically-grounded tasks such as embodied robots. To investigate the potential and limitations of state-of-the-art (SOTA) LMs' capabilities in VIA applications, we present an extensive study for the task of VIA with LMs (VIALM). In this task, given an image illustrating the physical environments and a linguistic request from a VI user, VIALM aims to output step-by-step guidance to assist the VI user in fulfilling the request grounded in the environment. The study consists of a survey reviewing recent LM research and benchmark experiments examining selected LMs' capabilities in VIA. The results indicate that while LMs can potentially benefit VIA, their output cannot be well environment-grounded (i.e., 25.7% GPT-4's responses) and lacks fine-grained guidance (i.e., 32.1% GPT-4's responses).


Checkmating One, by Using Many: Combining Mixture of Experts with MCTS to Improve in Chess

arXiv.org Artificial Intelligence

This paper presents a new approach that integrates deep learning with computational chess, using both the Mixture of Experts (MoE) method and Monte-Carlo Tree Search (MCTS). Our methodology employs a suite of specialized models, each designed to respond to specific changes in the game's input data. This results in a framework with sparsely activated models, which provides significant computational benefits. Our framework combines the MoE method with MCTS, in order to align it with the strategic phases of chess, thus departing from the conventional ``one-for-all'' model. Instead, we utilize distinct game phase definitions to effectively distribute computational tasks across multiple expert neural networks. Our empirical research shows a substantial improvement in playing strength, surpassing the traditional single-model framework. This validates the efficacy of our integrated approach and highlights the potential of incorporating expert knowledge and strategic principles into neural network design. The fusion of MoE and MCTS offers a promising avenue for advancing machine learning architectures.