Molecule discovery serves as a cornerstone in numerous scientific domains, fueling the development of new materials and innovative drug designs. Recent developments of in-silico molecule discovery have highlighted the promising results of cross-modal techniques, which bridge molecular structures with their descriptive annotations. However, these cross-modal methods frequently encounter the issue of data scarcity, hampering their performance and application. In this paper, we address the low-resource challenge by utilizing artificially-real data generated by Large Language Models (LLMs). We first introduce a retrieval-based prompting strategy to construct high-quality pseudo data, then explore the optimal method to effectively leverage this pseudo data. Experiments show that using pseudo data for domain adaptation outperforms all existing methods, while also requiring a smaller model scale, reduced data size and lower training cost, highlighting its efficiency. Furthermore, our method shows a sustained improvement as the volume of pseudo data increases, revealing the great potential of pseudo data in advancing low-resource cross-modal molecule discovery. Our code and data are available at //github.com/SCIR-HI/ArtificiallyR2R.
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大語言模型是基于海量文本數據訓練的深度學習模型。它不僅能夠生成自然語言文本，還能夠深入理解文本含義，處理各種自然語言任務，如文本摘要、問答、翻譯等。2023年，大語言模型及其在人工智能領域的應用已成為全球科技研究的熱點，其在規模上的增長尤為引人注目，參數量已從最初的十幾億躍升到如今的一萬億。參數量的提升使得模型能夠更加精細地捕捉人類語言微妙之處，更加深入地理解人類語言的復雜性。在過去的一年里，大語言模型在吸納新知識、分解復雜任務以及圖文對齊等多方面都有顯著提升。隨著技術的不斷成熟，它將不斷拓展其應用范圍，為人類提供更加智能化和個性化的服務，進一步改善人們的生活和生產方式。
Learning a universal policy across different robot morphologies can significantly improve learning efficiency and enable zero-shot generalization to unseen morphologies. However, learning a highly performant universal policy requires sophisticated architectures like transformers (TF) that have larger memory and computational cost than simpler multi-layer perceptrons (MLP). To achieve both good performance like TF and high efficiency like MLP at inference time, we propose HyperDistill, which consists of: (1) A morphology-conditioned hypernetwork (HN) that generates robot-wise MLP policies, and (2) A policy distillation approach that is essential for successful training. We show that on UNIMAL, a benchmark with hundreds of diverse morphologies, HyperDistill performs as well as a universal TF teacher policy on both training and unseen test robots, but reduces model size by 6-14 times, and computational cost by 67-160 times in different environments. Our analysis attributes the efficiency advantage of HyperDistill at inference time to knowledge decoupling, i.e., the ability to decouple inter-task and intra-task knowledge, a general principle that could also be applied to improve inference efficiency in other domains.
This study delves into the domain of dynamical systems, specifically the forecasting of dynamical time series defined through an evolution function. Traditional approaches in this area predict the future behavior of dynamical systems by inferring the evolution function. However, these methods may confront obstacles due to the presence of missing variables, which are usually attributed to challenges in measurement and a partial understanding of the system of interest. To overcome this obstacle, we introduce the autoregressive with slack time series (ARS) model, that simultaneously estimates the evolution function and imputes missing variables as a slack time series. Assuming time-invariance and linearity in the (underlying) entire dynamical time series, our experiments demonstrate the ARS model's capability to forecast future time series. From a theoretical perspective, we prove that a 2-dimensional time-invariant and linear system can be reconstructed by utilizing observations from a single, partially observed dimension of the system.
Randomness Is All You Need: Semantic Traversal of Problem-Solution Spaces with Large Language Models
We present a novel approach to exploring innovation problem and solution domains using LLM fine-tuning with a custom idea database. By semantically traversing the bi-directional problem and solution tree at different temperature levels we achieve high diversity in solution edit distance while still remaining close to the original problem statement semantically. In addition to finding a variety of solutions to a given problem, this method can also be used to refine and clarify the original problem statement. As further validation of the approach, we implemented a proof-of-concept Slack bot to serve as an innovation assistant.
As a key component to intuitive cognition and reasoning solutions in human intelligence, causal knowledge provides great potential for reinforcement learning (RL) agents' interpretability towards decision-making by helping reduce the searching space. However, there is still a considerable gap in discovering and incorporating causality into RL, which hinders the rapid development of causal RL. In this paper, we consider explicitly modeling the generation process of states with the causal graphical model, based on which we augment the policy. We formulate the causal structure updating into the RL interaction process with active intervention learning of the environment. To optimize the derived objective, we propose a framework with theoretical performance guarantees that alternates between two steps: using interventions for causal structure learning during exploration and using the learned causal structure for policy guidance during exploitation. Due to the lack of public benchmarks that allow direct intervention in the state space, we design the root cause localization task in our simulated fault alarm environment and then empirically show the effectiveness and robustness of the proposed method against state-of-the-art baselines. Theoretical analysis shows that our performance improvement attributes to the virtuous cycle of causal-guided policy learning and causal structure learning, which aligns with our experimental results.
Human intelligence thrives on the concept of cognitive synergy, where collaboration and information integration among different cognitive processes yield superior outcomes compared to individual cognitive processes in isolation. Although Large Language Models (LLMs) have demonstrated promising performance as general task-solving agents, they still struggle with tasks that require intensive domain knowledge and complex reasoning. In this work, we propose Solo Performance Prompting (SPP), which transforms a single LLM into a cognitive synergist by engaging in multi-turn self-collaboration with multiple personas. A cognitive synergist refers to an intelligent agent that collaborates with multiple minds, combining their individual strengths and knowledge, to enhance problem-solving and overall performance in complex tasks. By dynamically identifying and simulating different personas based on task inputs, SPP unleashes the potential of cognitive synergy in LLMs. We have discovered that assigning multiple, fine-grained personas in LLMs elicits better problem-solving abilities compared to using a single or fixed number of personas. We evaluate SPP on three challenging tasks: Trivia Creative Writing, Codenames Collaborative, and Logic Grid Puzzle, encompassing both knowledge-intensive and reasoning-intensive types. Unlike previous works, such as Chain-of-Thought, that solely enhance the reasoning abilities in LLMs, SPP effectively elicits internal knowledge acquisition abilities, reduces hallucination, and maintains strong reasoning capabilities. Code, data, and prompts can be found at: //github.com/MikeWangWZHL/Solo-Performance-Prompting.git.
Face recognition technology has advanced significantly in recent years due largely to the availability of large and increasingly complex training datasets for use in deep learning models. These datasets, however, typically comprise images scraped from news sites or social media platforms and, therefore, have limited utility in more advanced security, forensics, and military applications. These applications require lower resolution, longer ranges, and elevated viewpoints. To meet these critical needs, we collected and curated the first and second subsets of a large multi-modal biometric dataset designed for use in the research and development (R&D) of biometric recognition technologies under extremely challenging conditions. Thus far, the dataset includes more than 350,000 still images and over 1,300 hours of video footage of approximately 1,000 subjects. To collect this data, we used Nikon DSLR cameras, a variety of commercial surveillance cameras, specialized long-rage R&D cameras, and Group 1 and Group 2 UAV platforms. The goal is to support the development of algorithms capable of accurately recognizing people at ranges up to 1,000 m and from high angles of elevation. These advances will include improvements to the state of the art in face recognition and will support new research in the area of whole-body recognition using methods based on gait and anthropometry. This paper describes methods used to collect and curate the dataset, and the dataset's characteristics at the current stage.
The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.
In light of the emergence of deep reinforcement learning (DRL) in recommender systems research and several fruitful results in recent years, this survey aims to provide a timely and comprehensive overview of the recent trends of deep reinforcement learning in recommender systems. We start with the motivation of applying DRL in recommender systems. Then, we provide a taxonomy of current DRL-based recommender systems and a summary of existing methods. We discuss emerging topics and open issues, and provide our perspective on advancing the domain. This survey serves as introductory material for readers from academia and industry into the topic and identifies notable opportunities for further research.
Small data challenges have emerged in many learning problems, since the success of deep neural networks often relies on the availability of a huge amount of labeled data that is expensive to collect. To address it, many efforts have been made on training complex models with small data in an unsupervised and semi-supervised fashion. In this paper, we will review the recent progresses on these two major categories of methods. A wide spectrum of small data models will be categorized in a big picture, where we will show how they interplay with each other to motivate explorations of new ideas. We will review the criteria of learning the transformation equivariant, disentangled, self-supervised and semi-supervised representations, which underpin the foundations of recent developments. Many instantiations of unsupervised and semi-supervised generative models have been developed on the basis of these criteria, greatly expanding the territory of existing autoencoders, generative adversarial nets (GANs) and other deep networks by exploring the distribution of unlabeled data for more powerful representations. While we focus on the unsupervised and semi-supervised methods, we will also provide a broader review of other emerging topics, from unsupervised and semi-supervised domain adaptation to the fundamental roles of transformation equivariance and invariance in training a wide spectrum of deep networks. It is impossible for us to write an exclusive encyclopedia to include all related works. Instead, we aim at exploring the main ideas, principles and methods in this area to reveal where we are heading on the journey towards addressing the small data challenges in this big data era.
Recent years have witnessed the enormous success of low-dimensional vector space representations of knowledge graphs to predict missing facts or find erroneous ones. Currently, however, it is not yet well-understood how ontological knowledge, e.g. given as a set of (existential) rules, can be embedded in a principled way. To address this shortcoming, in this paper we introduce a framework based on convex regions, which can faithfully incorporate ontological knowledge into the vector space embedding. Our technical contribution is two-fold. First, we show that some of the most popular existing embedding approaches are not capable of modelling even very simple types of rules. Second, we show that our framework can represent ontologies that are expressed using so-called quasi-chained existential rules in an exact way, such that any set of facts which is induced using that vector space embedding is logically consistent and deductively closed with respect to the input ontology.
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