Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction

Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant networks gain enhanced physical understanding, like symmetries and many-body interactions. Beyond encoding physical insights, SH and TP are also crucial to represent equivariant polynomial functions. In this work, we analyze the equivariant polynomial functions for the equivariant architecture, and introduce a novel equivariant network, named PACE. The proposed PACE utilizes edge booster and the Atomic Cluster Expansion (ACE) technique to approximate a greater number of $SE(3) \times S_n$ equivariant polynomial functions with enhanced degrees. As experimented in commonly used benchmarks, PACE demonstrates state-of-the-art performance in predicting atomic energy and force fields, with robust generalization capability across various geometric distributions under molecular dynamics (MD) across different temperature conditions. Our code is publicly available as part of the AIRS library https://github.com/divelab/AIRS/.

Transferable Post-training via Inverse Value Learning

As post-training processes utilize increasingly large datasets and base models continue to grow in size, the computational demands and implementation challenges of existing algorithms are escalating significantly. In this paper, we propose modeling the changes at the logits level during post-training using a separate neural network (i.e., the value network). After training this network on a small base model using demonstrations, this network can be seamlessly integrated with other pre-trained models during inference, enables them to achieve similar capability enhancements. We systematically investigate the best practices for this paradigm in terms of pre-training weights and connection schemes. We demonstrate that the resulting value network has broad transferability across pre-trained models of different parameter sizes within the same family, models undergoing continuous pre-training within the same family, and models with different vocabularies across families. In certain cases, it can achieve performance comparable to full-parameter fine-tuning. Furthermore, we explore methods to enhance the transferability of the value model and prevent overfitting to the base model used during training.

On the Role of Attention Heads in Large Language Model Safety

Large language models (LLMs) achieve state-of-the-art performance on multiple language tasks, yet their safety guardrails can be circumvented, leading to harmful generations. In light of this, recent research on safety mechanisms has emerged, revealing that when safety representations or component are suppressed, the safety capability of LLMs are compromised. However, existing research tends to overlook the safety impact of multi-head attention mechanisms, despite their crucial role in various model functionalities. Hence, in this paper, we aim to explore the connection between standard attention mechanisms and safety capability to fill this gap in the safety-related mechanistic interpretability. We propose a novel metric which tailored for multi-head attention, the Safety Head ImPortant Score (Ships), to assess the individual heads' contributions to model safety. Based on this, we generalize Ships to the dataset level and further introduce the Safety Attention Head AttRibution Algorithm (Sahara) to attribute the critical safety attention heads inside the model. Our findings show that the special attention head has a significant impact on safety. Ablating a single safety head allows aligned model (e.g., Llama-2-7b-chat) to respond to 16 times more harmful queries, while only modifying 0.006% of the parameters, in contrast to the ~ 5% modification required in previous studies. More importantly, we demonstrate that attention heads primarily function as feature extractors for safety and models fine-tuned from the same base model exhibit overlapping safety heads through comprehensive experiments. Together, our attribution approach and findings provide a novel perspective for unpacking the black box of safety mechanisms within large models.

StructRAG: Boosting Knowledge Intensive Reasoning of LLMs via Inference-time Hybrid Information Structurization

Retrieval-augmented generation (RAG) is a key means to effectively enhance large language models (LLMs) in many knowledge-based tasks. However, existing RAG methods struggle with knowledge-intensive reasoning tasks, because useful information required to these tasks are badly scattered. This characteristic makes it difficult for existing RAG methods to accurately identify key information and perform global reasoning with such noisy augmentation. In this paper, motivated by the cognitive theories that humans convert raw information into various structured knowledge when tackling knowledge-intensive reasoning, we proposes a new framework, StructRAG, which can identify the optimal structure type for the task at hand, reconstruct original documents into this structured format, and infer answers based on the resulting structure. Extensive experiments across various knowledge-intensive tasks show that StructRAG achieves state-of-the-art performance, particularly excelling in challenging scenarios, demonstrating its potential as an effective solution for enhancing LLMs in complex real-world applications.

The Imperative of Conversation Analysis in the Era of LLMs: A Survey of Tasks, Techniques, and Trends

In the era of large language models (LLMs), a vast amount of conversation logs will be accumulated thanks to the rapid development trend of language UI. Conversation Analysis (CA) strives to uncover and analyze critical information from conversation data, streamlining manual processes and supporting business insights and decision-making. The need for CA to extract actionable insights and drive empowerment is becoming increasingly prominent and attracting widespread attention. However, the lack of a clear scope for CA leads to a dispersion of various techniques, making it difficult to form a systematic technical synergy to empower business applications. In this paper, we perform a thorough review and systematize CA task to summarize the existing related work. Specifically, we formally define CA task to confront the fragmented and chaotic landscape in this field, and derive four key steps of CA from conversation scene reconstruction, to in-depth attribution analysis, and then to performing targeted training, finally generating conversations based on the targeted training for achieving the specific goals. In addition, we showcase the relevant benchmarks, discuss potential challenges and point out future directions in both industry and academia. In view of current advancements, it is evident that the majority of efforts are still concentrated on the analysis of shallow conversation elements, which presents a considerable gap between the research and business, and with the assist of LLMs, recent work has shown a trend towards research on causality and strategic tasks which are sophisticated and high-level. The analyzed experiences and insights will inevitably have broader application value in business operations that target conversation logs.

Enhancing Adaptive Deep Networks for Image Classification via Uncertainty-aware Decision Fusion

Handling varying computational resources is a critical issue in modern AI applications. Adaptive deep networks, featuring the dynamic employment of multiple classifier heads among different layers, have been proposed to address classification tasks under varying computing resources. Existing approaches typically utilize the last classifier supported by the available resources for inference, as they believe that the last classifier always performs better across all classes. However, our findings indicate that earlier classifier heads can outperform the last head for certain classes. Based on this observation, we introduce the Collaborative Decision Making (CDM) module, which fuses the multiple classifier heads to enhance the inference performance of adaptive deep networks. CDM incorporates an uncertainty-aware fusion method based on evidential deep learning (EDL), that utilizes the reliability (uncertainty values) from the first c-1 classifiers to improve the c-th classifier' accuracy. We also design a balance term that reduces fusion saturation and unfairness issues caused by EDL constraints to improve the fusion quality of CDM. Finally, a regularized training strategy that uses the last classifier to guide the learning process of early classifiers is proposed to further enhance the CDM module's effect, called the Guided Collaborative Decision Making (GCDM) framework. The experimental evaluation demonstrates the effectiveness of our approaches. Results on ImageNet datasets show CDM and GCDM obtain 0.4% to 2.8% accuracy improvement (under varying computing resources) on popular adaptive networks. The code is available at the link https://github.com/Meteor-Stars/GCDM_AdaptiveNet.

Extend Model Merging from Fine-Tuned to Pre-Trained Large Language Models via Weight Disentanglement

Merging Large Language Models (LLMs) aims to amalgamate multiple homologous LLMs into one with all the capabilities. Ideally, any LLMs sharing the same backbone should be mergeable, irrespective of whether they are Fine-Tuned (FT) with minor parameter changes or Pre-Trained (PT) with substantial parameter shifts. However, existing methods often manually assign the model importance, rendering them feasible only for LLMs with similar parameter alterations, such as multiple FT LLMs. The diverse parameter changed ranges between FT and PT LLMs pose challenges for current solutions in empirically determining the optimal combination. In this paper, we make a pioneering effort to broaden the applicability of merging techniques from FT to PT LLMs. We initially examine the efficacy of current methods in merging FT and PT LLMs, discovering that they struggle to deal with PT LLMs. Subsequently, we introduce an approach based on WeIght DisENtanglement (WIDEN) to effectively extend the merging scope, which first disentangles model weights into magnitude and direction components, and then performs adaptive fusion by considering their respective contributions. In the experiments, we merge Qwen1.5-Chat (an FT LLM with instruction-following skills) with Sailor (a PT LLM with multilingual abilities) across 7B and 14B model scales. Results reveal that: (1) existing solutions usually fail when merging Sailor, either losing both abilities or only retaining instruction-following skills; (2) WIDEN successfully injects the multilingual abilities of Sailor into Qwen1.5-Chat and make it proficient in Southeast Asian languages, achieving enhancements in the fundamental capabilities. In light of previous research, we also merge multiple 13B FT LLMs and observe that WIDEN achieves a balanced amalgamation of instruction following, mathematical reasoning, and code generation skills.

EAFormer: Scene Text Segmentation with Edge-Aware Transformers

Scene text segmentation aims at cropping texts from scene images, which is usually used to help generative models edit or remove texts. The existing text segmentation methods tend to involve various text-related supervisions for better performance. However, most of them ignore the importance of text edges, which are significant for downstream applications. In this paper, we propose Edge-Aware Transformers, termed EAFormer, to segment texts more accurately, especially at the edge of texts. Specifically, we first design a text edge extractor to detect edges and filter out edges of non-text areas. Then, we propose an edge-guided encoder to make the model focus more on text edges. Finally, an MLP-based decoder is employed to predict text masks. We have conducted extensive experiments on commonly-used benchmarks to verify the effectiveness of EAFormer. The experimental results demonstrate that the proposed method can perform better than previous methods, especially on the segmentation of text edges. Considering that the annotations of several benchmarks (e.g., COCO_TS and MLT_S) are not accurate enough to fairly evaluate our methods, we have relabeled these datasets. Through experiments, we observe that our method can achieve a higher performance improvement when more accurate annotations are used for training.

KoMA: Knowledge-driven Multi-agent Framework for Autonomous Driving with Large Language Models

Large language models (LLMs) as autonomous agents offer a novel avenue for tackling real-world challenges through a knowledge-driven manner. These LLM-enhanced methodologies excel in generalization and interpretability. However, the complexity of driving tasks often necessitates the collaboration of multiple, heterogeneous agents, underscoring the need for such LLM-driven agents to engage in cooperative knowledge sharing and cognitive synergy. Despite the promise of LLMs, current applications predominantly center around single agent scenarios. To broaden the horizons of knowledge-driven strategies and bolster the generalization capabilities of autonomous agents, we propose the KoMA framework consisting of multi-agent interaction, multi-step planning, shared-memory, and ranking-based reflection modules to enhance multi-agents' decision-making in complex driving scenarios. Based on the framework's generated text descriptions of driving scenarios, the multi-agent interaction module enables LLM agents to analyze and infer the intentions of surrounding vehicles, akin to human cognition. The multi-step planning module enables LLM agents to analyze and obtain final action decisions layer by layer to ensure consistent goals for short-term action decisions. The shared memory module can accumulate collective experience to make superior decisions, and the ranking-based reflection module can evaluate and improve agent behavior with the aim of enhancing driving safety and efficiency. The KoMA framework not only enhances the robustness and adaptability of autonomous driving agents but also significantly elevates their generalization capabilities across diverse scenarios. Empirical results demonstrate the superiority of our approach over traditional methods, particularly in its ability to handle complex, unpredictable driving environments without extensive retraining.

A Bounding Box is Worth One Token: Interleaving Layout and Text in a Large Language Model for Document Understanding

Recently, many studies have demonstrated that exclusively incorporating OCR-derived text and spatial layouts with large language models (LLMs) can be highly effective for document understanding tasks. However, existing methods that integrate spatial layouts with text have limitations, such as producing overly long text sequences or failing to fully leverage the autoregressive traits of LLMs. In this work, we introduce Interleaving Layout and Text in a Large Language Model (LayTextLLM)} for document understanding. In particular, LayTextLLM projects each bounding box to a single embedding and interleaves it with text, efficiently avoiding long sequence issues while leveraging autoregressive traits of LLMs. LayTextLLM not only streamlines the interaction of layout and textual data but also shows enhanced performance in Key Information Extraction (KIE) and Visual Question Answering (VQA). Comprehensive benchmark evaluations reveal significant improvements, with a 27.0% increase on KIE tasks and 24.1% on VQA tasks compared to previous state-of-the-art document understanding MLLMs, as well as a 15.5% improvement over other SOTA OCR-based LLMs on KIE tasks.