The clustering method based on the anchor graph has gained significant attention due to its exceptional clustering performance and ability to process large-scale data. One common approach is to learn bipartite graphs with K-connected components, helping avoid the need for post-processing. However, this method has strict parameter requirements and may not always get K-connected components. To address this issue, an alternative approach is to directly obtain the cluster label matrix by performing non-negative matrix factorization (NMF) on the anchor graph. Nevertheless, existing multi-view clustering methods based on anchor graph factorization lack adequate cluster interpretability for the decomposed matrix and often overlook the inter-view information. We address this limitation by using non-negative tensor factorization to decompose an anchor graph tensor that combines anchor graphs from multiple views. This approach allows us to consider inter-view information comprehensively. The decomposed tensors, namely the sample indicator tensor and the anchor indicator tensor, enhance the interpretability of the factorization. Extensive experiments validate the effectiveness of this method.

The large-scale multi-view clustering algorithms, based on the anchor graph, have shown promising performance and efficiency and have been extensively explored in recent years. Despite their successes, current methods lack interpretability in the clustering process and do not sufficiently consider the complementary information across different views. To address these shortcomings, we introduce the One-Step Multi-View Clustering Based on Transition Probability (OSMVC-TP). This method adopts a probabilistic approach, which leverages the anchor graph, representing the transition probabilities from samples to anchor points. Our method directly learns the transition probabilities from anchor points to categories, and calculates the transition probabilities from samples to categories, thus obtaining soft label matrices for samples and anchor points, enhancing the interpretability of clustering. Furthermore, to maintain consistency in labels across different views, we apply a Schatten p-norm constraint on the tensor composed of the soft labels. This approach effectively harnesses the complementary information among the views. Extensive experiments have confirmed the effectiveness and robustness of OSMVC-TP.

Multi-view clustering method based on anchor graph has been widely concerned due to its high efficiency and effectiveness. In order to avoid post-processing, most of the existing anchor graph-based methods learn bipartite graphs with connected components. However, such methods have high requirements on parameters, and in some cases it may not be possible to obtain bipartite graphs with clear connected components. To end this, we propose a label learning method based on tensor projection (LLMTP). Specifically, we project anchor graph into the label space through an orthogonal projection matrix to obtain cluster labels directly. Considering that the spatial structure information of multi-view data may be ignored to a certain extent when projected in different views separately, we extend the matrix projection transformation to tensor projection, so that the spatial structure information between views can be fully utilized. In addition, we introduce the tensor Schatten $p$-norm regularization to make the clustering label matrices of different views as consistent as possible. Extensive experiments have proved the effectiveness of the proposed method.

Large Language Models (LLMs) have shown promise as intelligent agents in interactive decision-making tasks. Traditional approaches often depend on meticulously designed prompts, high-quality examples, or additional reward models for in-context learning, supervised fine-tuning, or RLHF. Reinforcement learning (RL) presents a dynamic alternative for LLMs to overcome these dependencies by engaging directly with task-specific environments. Nonetheless, it faces significant hurdles: 1) instability stemming from the exponentially vast action space requiring exploration; 2) challenges in assigning token-level credit based on action-level reward signals, resulting in discord between maximizing rewards and accurately modeling corpus data. In response to these challenges, we introduce Entropy-Regularized Token-level Policy Optimization (ETPO), an entropy-augmented RL method tailored for optimizing LLMs at the token level. At the heart of ETPO is our novel per-token soft Bellman update, designed to harmonize the RL process with the principles of language modeling. This methodology decomposes the Q-function update from a coarse action-level view to a more granular token-level perspective, backed by theoretical proof of optimization consistency. Crucially, this decomposition renders linear time complexity in action exploration. We assess the effectiveness of ETPO within a simulated environment that models data science code generation as a series of multi-step interactive tasks; results show that ETPO achieves effective performance improvement on the CodeLlama-7B model and surpasses a variant PPO baseline inherited from RLHF. This underlines ETPO's potential as a robust method for refining the interactive decision-making capabilities of LLMs.

Large language models (LLMs) have achieved huge success for their general knowledge and ability to solve a wide spectrum of tasks in natural language processing (NLP). Due to their impressive abilities, LLMs have shed light on potential inter-discipline applications to foster scientific discoveries of a specific domain by using artificial intelligence (AI for science, AI4S). In the meantime, utilizing NLP techniques in geoscience research and practice is wide and convoluted, contributing from knowledge extraction and document classification to question answering and knowledge discovery. In this work, we take the initial step to leverage LLM for science, through a rather straightforward approach. We try to specialize an LLM into geoscience, by further pre-training the model with a vast amount of texts in geoscience, as well as supervised fine-tuning (SFT) the resulting model with our custom collected instruction tuning dataset. These efforts result in a model GeoGalactica consisting of 30 billion parameters. To our best knowledge, it is the largest language model for the geoscience domain. More specifically, GeoGalactica is from further pre-training of Galactica. We train GeoGalactica over a geoscience-related text corpus containing 65 billion tokens curated from extensive data sources in the big science project Deep-time Digital Earth (DDE), preserving as the largest geoscience-specific text corpus. Then we fine-tune the model with 1 million pairs of instruction-tuning data consisting of questions that demand professional geoscience knowledge to answer. In this technical report, we will illustrate in detail all aspects of GeoGalactica, including data collection, data cleaning, base model selection, pre-training, SFT, and evaluation. We open-source our data curation tools and the checkpoints of GeoGalactica during the first 3/4 of pre-training.

Large Language Models (LLMs) have gained significant popularity for their impressive performance across diverse fields. However, LLMs are prone to hallucinate untruthful or nonsensical outputs that fail to meet user expectations in many real-world applications. Existing works for detecting hallucinations in LLMs either rely on external knowledge for reference retrieval or require sampling multiple responses from the LLM for consistency verification, making these methods costly and inefficient. In this paper, we propose a novel reference-free, uncertainty-based method for detecting hallucinations in LLMs. Our approach imitates human focus in factuality checking from three aspects: 1) focus on the most informative and important keywords in the given text; 2) focus on the unreliable tokens in historical context which may lead to a cascade of hallucinations; and 3) focus on the token properties such as token type and token frequency. Experimental results on relevant datasets demonstrate the effectiveness of our proposed method, which achieves state-of-the-art performance across all the evaluation metrics and eliminates the need for additional information.

Large language models (LLMs) have achieved great success in general domains of natural language processing. In this paper, we bring LLMs to the realm of geoscience with the objective of advancing research and applications in this field. To this end, we present the first-ever LLM in geoscience, K2, alongside a suite of resources developed to further promote LLM research within geoscience. For instance, we have curated the first geoscience instruction tuning dataset, GeoSignal, which aims to align LLM responses to geoscience-related user queries. Additionally, we have established the first geoscience benchmark, GeoBench, to evaluate LLMs in the context of geoscience. In this work, we experiment with a complete recipe to adapt a pre-trained general-domain LLM to the geoscience domain. Specifically, we further train the LLaMA-7B model on 5.5B tokens of geoscience text corpus, including over 1 million pieces of geoscience literature, and utilize GeoSignal's supervised data to fine-tune the model. Moreover, we share a protocol that can efficiently gather domain-specific data and construct domain-supervised data, even in situations where manpower is scarce. Meanwhile, we equip K2 with the abilities of using tools to be a naive geoscience aide. Experiments conducted on the GeoBench demonstrate the effectiveness of our approach and datasets on geoscience knowledge understanding and utilization.We open-source all the training data and K2 model checkpoints at https://github.com/davendw49/k2.

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to computing ground-state 3D molecular geometries from 2D graphs is lacking. Here, we propose a novel deep learning framework to predict 3D geometries from molecular graphs. To this end, we develop an equilibrium message passing neural network (EMPNN) to better capture ground-state geometries from molecular graphs. To provide a testbed for 3D molecular geometry analysis, we develop a benchmark that includes a large-scale molecular geometry dataset, data splits, and evaluation protocols. Experimental results show that EMPNN can efficiently predict more accurate ground-state 3D geometries than RDKit and other deep learning methods. Results also show that the proposed framework outperforms self-supervised learning methods on property prediction tasks.

The pandemic of COVID-19 has inspired extensive works across different research fields. Existing literature and knowledge platforms on COVID-19 only focus on collecting papers on biology and medicine, neglecting the interdisciplinary efforts, which hurdles knowledge sharing and research collaborations between fields to address the problem. Studying interdisciplinary researches requires effective paper category classification and efficient cross-domain knowledge extraction and integration. In this work, we propose Covidia, COVID-19 interdisciplinary academic knowledge graph to bridge the gap between knowledge of COVID-19 on different domains. We design frameworks based on contrastive learning for disciplinary classification, and propose a new academic knowledge graph scheme for entity extraction, relation classification and ontology management in accordance with interdisciplinary researches. Based on Covidia, we also establish knowledge discovery benchmarks for finding COVID-19 research communities and predicting potential links.

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or spherical spaces to achieve better performance on graphs with complex structures, such as hierarchical or ring structures. Fusing the embedding from different manifolds can further take advantage of the embedding capabilities over different graph structures. However, existing embedding fusion methods mostly focus on concatenating or summing up the output embeddings, without considering interacting and aligning the embeddings of the same vertices on different manifolds, which can lead to distortion and impression in the final fusion results. Besides, it is also challenging to fuse the embeddings of the same vertices from different coordinate systems. In face of these challenges, we propose the Fused Manifold Graph Neural Network (FMGNN), a novel GNN architecture that embeds graphs into different Riemannian manifolds with interaction and alignment among these manifolds during training and fuses the vertex embeddings through the distances on different manifolds between vertices and selected landmarks, geometric coresets. Our experiments demonstrate that FMGNN yields superior performance over strong baselines on the benchmarks of node classification and link prediction tasks.