HoneyComb: A Flexible LLM-Based Agent System for Materials Science

The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks for materials science. Many LLMs, however, often struggle with distinct complexities of material science tasks, such as materials science computational tasks, and often rely heavily on outdated implicit knowledge, leading to inaccuracies and hallucinations. To address these challenges, we introduce HoneyComb, the first LLM-based agent system specifically designed for materials science. HoneyComb leverages a novel, high-quality materials science knowledge base (MatSciKB) and a sophisticated tool hub (ToolHub) to enhance its reasoning and computational capabilities tailored to materials science. MatSciKB is a curated, structured knowledge collection based on reliable literature, while ToolHub employs an Inductive Tool Construction method to generate, decompose, and refine API tools for materials science. Additionally, HoneyComb leverages a retriever module that adaptively selects the appropriate knowledge source or tools for specific tasks, thereby ensuring accuracy and relevance. Our results demonstrate that HoneyComb significantly outperforms baseline models across various tasks in materials science, effectively bridging the gap between current LLM capabilities and the specialized needs of this domain. Furthermore, our adaptable framework can be easily extended to other scientific domains, highlighting its potential for broad applicability in advancing scientific research and applications.

Do Neural Scaling Laws Exist on Graph Self-Supervised Learning?

Self-supervised learning~(SSL) is essential to obtain foundation models in NLP and CV domains via effectively leveraging knowledge in large-scale unlabeled data. The reason for its success is that a suitable SSL design can help the model to follow the neural scaling law, i.e., the performance consistently improves with increasing model and dataset sizes. However, it remains a mystery whether existing SSL in the graph domain can follow the scaling behavior toward building Graph Foundation Models~(GFMs) with large-scale pre-training. In this study, we examine whether existing graph SSL techniques can follow the neural scaling behavior with the potential to serve as the essential component for GFMs. Our benchmark includes comprehensive SSL technique implementations with analysis conducted on both the conventional SSL setting and many new settings adopted in other domains. Surprisingly, despite the SSL loss continuously decreasing, no existing graph SSL techniques follow the neural scaling behavior on the downstream performance. The model performance only merely fluctuates on different data scales and model scales. Instead of the scales, the key factors influencing the performance are the choices of model architecture and pretext task design. This paper examines existing SSL techniques for the feasibility of Graph SSL techniques in developing GFMs and opens a new direction for graph SSL design with the new evaluation prototype. Our code implementation is available online to ease reproducibility on https://github.com/GraphSSLScaling/GraphSSLScaling.

Multitask and Multimodal Neural Tuning for Large Models

In recent years, large-scale multimodal models have demonstrated impressive capabilities across various domains. However, enabling these models to effectively perform multiple multimodal tasks simultaneously remains a significant challenge. To address this, we introduce a novel tuning method called neural tuning, designed to handle diverse multimodal tasks concurrently, including reasoning segmentation, referring segmentation, image captioning, and text-to-image generation. Neural tuning emulates sparse distributed representation in human brain, where only specific subsets of neurons are activated for each task. Additionally, we present a new benchmark, MMUD, where each sample is annotated with multiple task labels. By applying neural tuning to pretrained large models on the MMUD benchmark, we achieve simultaneous task handling in a streamlined and efficient manner. All models, code, and datasets will be publicly available after publication, facilitating further research and development in this field.

A Pure Transformer Pretraining Framework on Text-attributed Graphs

Pretraining plays a pivotal role in acquiring generalized knowledge from large-scale data, achieving remarkable successes as evidenced by large models in CV and NLP. However, progress in the graph domain remains limited due to fundamental challenges such as feature heterogeneity and structural heterogeneity. Recently, increasing efforts have been made to enhance node feature quality with Large Language Models (LLMs) on text-attributed graphs (TAGs), demonstrating superiority to traditional bag-of-words or word2vec techniques. These high-quality node features reduce the previously critical role of graph structure, resulting in a modest performance gap between Graph Neural Networks (GNNs) and structure-agnostic Multi-Layer Perceptrons (MLPs). Motivated by this, we introduce a feature-centric pretraining perspective by treating graph structure as a prior and leveraging the rich, unified feature space to learn refined interaction patterns that generalizes across graphs. Our framework, Graph Sequence Pretraining with Transformer (GSPT), samples node contexts through random walks and employs masked feature reconstruction to capture pairwise proximity in the LLM-unified feature space using a standard Transformer. By utilizing unified text representations rather than varying structures, our framework achieves significantly better transferability among graphs within the same domain. GSPT can be easily adapted to both node classification and link prediction, demonstrating promising empirical success on various datasets.

Text-space Graph Foundation Models: Comprehensive Benchmarks and New Insights

Given the ubiquity of graph data and its applications in diverse domains, building a Graph Foundation Model (GFM) that can work well across different graphs and tasks with a unified backbone has recently garnered significant interests. A major obstacle to achieving this goal stems from the fact that graphs from different domains often exhibit diverse node features. Inspired by multi-modal models that align different modalities with natural language, the text has recently been adopted to provide a unified feature space for diverse graphs. Despite the great potential of these text-space GFMs, current research in this field is hampered by two problems. First, the absence of a comprehensive benchmark with unified problem settings hinders a clear understanding of the comparative effectiveness and practical value of different text-space GFMs. Second, there is a lack of sufficient datasets to thoroughly explore the methods' full potential and verify their effectiveness across diverse settings. To address these issues, we conduct a comprehensive benchmark providing novel text-space datasets and comprehensive evaluation under unified problem settings. Empirical results provide new insights and inspire future research directions. Our code and data are publicly available from \url{https://github.com/CurryTang/TSGFM}.

Robust Latent Representation Tuning for Image-text Classification

Large models have demonstrated exceptional generalization capabilities in computer vision and natural language processing. Recent efforts have focused on enhancing these models with multimodal processing abilities. However, addressing the challenges posed by scenarios where one modality is absent remains a significant hurdle. In response to this issue, we propose a robust latent representation tuning method for large models. Specifically, our approach introduces a modality latent translation module to maximize the correlation between modalities. Following this, a newly designed fusion module is employed to facilitate information interaction between the modalities. In this framework, not only are common semantics refined during training, but the method also yields robust representations in the absence of one modality. Importantly, our method maintains the frozen state of the image and text foundation models to preserve their abilities acquired through large-scale pretraining. We conduct experiments on several public datasets, and the results underscore the effectiveness of our proposed method.

IB-AdCSCNet:Adaptive Convolutional Sparse Coding Network Driven by Information Bottleneck

In the realm of neural network models, the perpetual challenge remains in retaining task-relevant information while effectively discarding redundant data during propagation. In this paper, we introduce IB-AdCSCNet, a deep learning model grounded in information bottleneck theory. IB-AdCSCNet seamlessly integrates the information bottleneck trade-off strategy into deep networks by dynamically adjusting the trade-off hyperparameter $\lambda$ through gradient descent, updating it within the FISTA(Fast Iterative Shrinkage-Thresholding Algorithm ) framework. By optimizing the compressive excitation loss function induced by the information bottleneck principle, IB-AdCSCNet achieves an optimal balance between compression and fitting at a global level, approximating the globally optimal representation feature. This information bottleneck trade-off strategy driven by downstream tasks not only helps to learn effective features of the data, but also improves the generalization of the model. This study's contribution lies in presenting a model with consistent performance and offering a fresh perspective on merging deep learning with sparse representation theory, grounded in the information bottleneck concept. Experimental results on CIFAR-10 and CIFAR-100 datasets demonstrate that IB-AdCSCNet not only matches the performance of deep residual convolutional networks but also outperforms them when handling corrupted data. Through the inference of the IB trade-off, the model's robustness is notably enhanced.

A Versatile Framework for Analyzing Galaxy Image Data by Implanting Human-in-the-loop on a Large Vision Model

The exponential growth of astronomical datasets provides an unprecedented opportunity for humans to gain insight into the Universe. However, effectively analyzing this vast amount of data poses a significant challenge. Astronomers are turning to deep learning techniques to address this, but the methods are limited by their specific training sets, leading to considerable duplicate workloads too. Hence, as an example to present how to overcome the issue, we built a framework for general analysis of galaxy images, based on a large vision model (LVM) plus downstream tasks (DST), including galaxy morphological classification, image restoration, object detection, parameter extraction, and more. Considering the low signal-to-noise ratio of galaxy images and the imbalanced distribution of galaxy categories, we have incorporated a Human-in-the-loop (HITL) module into our large vision model, which leverages human knowledge to enhance the reliability and interpretability of processing galaxy images interactively. The proposed framework exhibits notable few-shot learning capabilities and versatile adaptability to all the abovementioned tasks on galaxy images in the DESI legacy imaging surveys. Expressly, for object detection, trained by 1000 data points, our DST upon the LVM achieves an accuracy of 96.7%, while ResNet50 plus Mask R-CNN gives an accuracy of 93.1%; for morphology classification, to obtain AUC ~0.9, LVM plus DST and HITL only requests 1/50 training sets compared to ResNet18. Expectedly, multimodal data can be integrated similarly, which opens up possibilities for conducting joint analyses with datasets spanning diverse domains in the era of multi-message astronomy.

Densely Distilling Cumulative Knowledge for Continual Learning

Continual learning, involving sequential training on diverse tasks, often faces catastrophic forgetting. While knowledge distillation-based approaches exhibit notable success in preventing forgetting, we pinpoint a limitation in their ability to distill the cumulative knowledge of all the previous tasks. To remedy this, we propose Dense Knowledge Distillation (DKD). DKD uses a task pool to track the model's capabilities. It partitions the output logits of the model into dense groups, each corresponding to a task in the task pool. It then distills all tasks' knowledge using all groups. However, using all the groups can be computationally expensive, we also suggest random group selection in each optimization step. Moreover, we propose an adaptive weighting scheme, which balances the learning of new classes and the retention of old classes, based on the count and similarity of the classes. Our DKD outperforms recent state-of-the-art baselines across diverse benchmarks and scenarios. Empirical analysis underscores DKD's ability to enhance model stability, promote flatter minima for improved generalization, and remains robust across various memory budgets and task orders. Moreover, it seamlessly integrates with other CL methods to boost performance and proves versatile in offline scenarios like model compression.

An Image Quality Evaluation and Masking Algorithm Based On Pre-trained Deep Neural Networks

With the growing amount of astronomical data, there is an increasing need for automated data processing pipelines, which can extract scientific information from observation data without human interventions. A critical aspect of these pipelines is the image quality evaluation and masking algorithm, which evaluates image qualities based on various factors such as cloud coverage, sky brightness, scattering light from the optical system, point spread function size and shape, and read-out noise. Occasionally, the algorithm requires masking of areas severely affected by noise. However, the algorithm often necessitates significant human interventions, reducing data processing efficiency. In this study, we present a deep learning based image quality evaluation algorithm that uses an autoencoder to learn features of high quality astronomical images. The trained autoencoder enables automatic evaluation of image quality and masking of noise affected areas. We have evaluated the performance of our algorithm using two test cases: images with point spread functions of varying full width half magnitude, and images with complex backgrounds. In the first scenario, our algorithm could effectively identify variations of the point spread functions, which can provide valuable reference information for photometry. In the second scenario, our method could successfully mask regions affected by complex regions, which could significantly increase the photometry accuracy. Our algorithm can be employed to automatically evaluate image quality obtained by different sky surveying projects, further increasing the speed and robustness of data processing pipelines.