Structured Extraction of Process Structure Properties Relationships in Materials Science

With the advent of large language models (LLMs), the vast unstructured text within millions of academic papers is increasingly accessible for materials discovery, although significant challenges remain. While LLMs offer promising few- and zero-shot learning capabilities, particularly valuable in the materials domain where expert annotations are scarce, general-purpose LLMs often fail to address key materials-specific queries without further adaptation. To bridge this gap, fine-tuning LLMs on human-labeled data is essential for effective structured knowledge extraction. In this study, we introduce a novel annotation schema designed to extract generic process-structure-properties relationships from scientific literature. We demonstrate the utility of this approach using a dataset of 128 abstracts, with annotations drawn from two distinct domains: high-temperature materials (Domain I) and uncertainty quantification in simulating materials microstructure (Domain II). Initially, we developed a conditional random field (CRF) model based on MatBERT, a domain-specific BERT variant, and evaluated its performance on Domain I. Subsequently, we compared this model with a fine-tuned LLM (GPT-4o from OpenAI) under identical conditions. Our results indicate that fine-tuning LLMs can significantly improve entity extraction performance over the BERT-CRF baseline on Domain I. However, when additional examples from Domain II were incorporated, the performance of the BERT-CRF model became comparable to that of the GPT-4o model. These findings underscore the potential of our schema for structured knowledge extraction and highlight the complementary strengths of both modeling approaches.

A Silver Bullet or a Compromise for Full Attention? A Comprehensive Study of Gist Token-based Context Compression

In this work, we provide a thorough investigation of gist-based context compression methods to improve long-context processing in large language models. We focus on two key questions: (1) How well can these methods replace full attention models? and (2) What potential failure patterns arise due to compression? Through extensive experiments, we show that while gist-based compression can achieve near-lossless performance on tasks like retrieval-augmented generation and long-document QA, it faces challenges in tasks like synthetic recall. Furthermore, we identify three key failure patterns: lost by the boundary, lost if surprise, and lost along the way. To mitigate these issues, we propose two effective strategies: fine-grained autoencoding, which enhances the reconstruction of original token information, and segment-wise token importance estimation, which adjusts optimization based on token dependencies. Our work provides valuable insights into the understanding of gist token-based context compression and offers practical strategies for improving compression capabilities.

Attention Entropy is a Key Factor: An Analysis of Parallel Context Encoding with Full-attention-based Pre-trained Language Models

Large language models have shown remarkable performance across a wide range of language tasks, owing to their exceptional capabilities in context modeling. The most commonly used method of context modeling is full self-attention, as seen in standard decoder-only Transformers. Although powerful, this method can be inefficient for long sequences and may overlook inherent input structures. To address these problems, an alternative approach is parallel context encoding, which splits the context into sub-pieces and encodes them parallelly. Because parallel patterns are not encountered during training, naively applying parallel encoding leads to performance degradation. However, the underlying reasons and potential mitigations are unclear. In this work, we provide a detailed analysis of this issue and identify that unusually high attention entropy can be a key factor. Furthermore, we adopt two straightforward methods to reduce attention entropy by incorporating attention sinks and selective mechanisms. Experiments on various tasks reveal that these methods effectively lower irregular attention entropy and narrow performance gaps. We hope this study can illuminate ways to enhance context modeling mechanisms.

Low-Bit Quantization Favors Undertrained LLMs: Scaling Laws for Quantized LLMs with 100T Training Tokens

We reveal that low-bit quantization favors undertrained large language models (LLMs) by observing that models with larger sizes or fewer training tokens experience less quantization-induced degradation (QiD) when applying low-bit quantization, whereas smaller models with extensive training tokens suffer significant QiD. To gain deeper insights into this trend, we study over 1500 quantized LLM checkpoints of various sizes and at different training levels (undertrained or fully trained) in a controlled setting, deriving scaling laws for understanding the relationship between QiD and factors such as the number of training tokens, model size and bit width. With the derived scaling laws, we propose a novel perspective that we can use QiD to measure an LLM's training levels and determine the number of training tokens required for fully training LLMs of various sizes. Moreover, we use the scaling laws to predict the quantization performance of different-sized LLMs trained with 100 trillion tokens. Our projection shows that the low-bit quantization performance of future models, which are expected to be trained with over 100 trillion tokens, may NOT be desirable. This poses a potential challenge for low-bit quantization in the future and highlights the need for awareness of a model's training level when evaluating low-bit quantization research. To facilitate future research on this problem, we release all the 1500+ quantized checkpoints used in this work at https://huggingface.co/Xu-Ouyang.

LoGU: Long-form Generation with Uncertainty Expressions

While Large Language Models (LLMs) demonstrate impressive capabilities, they still struggle with generating factually incorrect content (i.e., hallucinations). A promising approach to mitigate this issue is enabling models to express uncertainty when unsure. Previous research on uncertainty modeling has primarily focused on short-form QA, but realworld applications often require much longer responses. In this work, we introduce the task of Long-form Generation with Uncertainty(LoGU). We identify two key challenges: Uncertainty Suppression, where models hesitate to express uncertainty, and Uncertainty Misalignment, where models convey uncertainty inaccurately. To tackle these challenges, we propose a refinement-based data collection framework and a two-stage training pipeline. Our framework adopts a divide-and-conquer strategy, refining uncertainty based on atomic claims. The collected data are then used in training through supervised fine-tuning (SFT) and direct preference optimization (DPO) to enhance uncertainty expression. Extensive experiments on three long-form instruction following datasets show that our method significantly improves accuracy, reduces hallucinations, and maintains the comprehensiveness of responses.

Atomic Calibration of LLMs in Long-Form Generations

Large language models (LLMs) often suffer from hallucinations, posing significant challenges for real-world applications. Confidence calibration, which estimates the underlying uncertainty of model predictions, is essential to enhance the LLMs' trustworthiness. Existing research on LLM calibration has primarily focused on short-form tasks, providing a single confidence score at the response level (macro calibration). However, this approach is insufficient for long-form generations, where responses often contain more complex statements and may include both accurate and inaccurate information. Therefore, we introduce atomic calibration, a novel approach that evaluates factuality calibration at a fine-grained level by breaking down long responses into atomic claims. We classify confidence elicitation methods into discriminative and generative types and demonstrate that their combination can enhance calibration. Our extensive experiments on various LLMs and datasets show that atomic calibration is well-suited for long-form generation and can also improve macro calibration results. Additionally, atomic calibration reveals insightful patterns in LLM confidence throughout the generation process.

On the Transformations across Reward Model, Parameter Update, and In-Context Prompt

Despite the general capabilities of pre-trained large language models (LLMs), they still need further adaptation to better serve practical applications. In this paper, we demonstrate the interchangeability of three popular and distinct adaptation tools: parameter updating, reward modeling, and in-context prompting. This interchangeability establishes a triangular framework with six transformation directions, each of which facilitates a variety of applications. Our work offers a holistic view that unifies numerous existing studies and suggests potential research directions. We envision our work as a useful roadmap for future research on LLMs.

On the Worst Prompt Performance of Large Language Models

The performance of large language models (LLMs) is acutely sensitive to the phrasing of prompts, which raises significant concerns about their reliability in real-world scenarios. Existing studies often divide prompts into task-level instructions and case-level inputs and primarily focus on evaluating and improving robustness against variations in tasks-level instructions. However, this setup fails to fully address the diversity of real-world user queries and assumes the existence of task-specific datasets. To address these limitations, we introduce RobustAlpacaEval, a new benchmark that consists of semantically equivalent case-level queries and emphasizes the importance of using the worst prompt performance to gauge the lower bound of model performance. Extensive experiments on RobustAlpacaEval with ChatGPT and six open-source LLMs from the Llama, Mistral, and Gemma families uncover substantial variability in model performance; for instance, a difference of 45.48% between the worst and best performance for the Llama-2-70B-chat model, with its worst performance dipping as low as 9.38%. We further illustrate the difficulty in identifying the worst prompt from both model-agnostic and model-dependent perspectives, emphasizing the absence of a shortcut to characterize the worst prompt. We also attempt to enhance the worst prompt performance using existing prompt engineering and prompt consistency methods, but find that their impact is limited. These findings underscore the need to create more resilient LLMs that can maintain high performance across diverse prompts.

Self-playing Adversarial Language Game Enhances LLM Reasoning

We explore the self-play training procedure of large language models (LLMs) in a two-player adversarial language game called Adversarial Taboo. In this game, an attacker and a defender communicate with respect to a target word only visible to the attacker. The attacker aims to induce the defender to utter the target word unconsciously, while the defender tries to infer the target word from the attacker's utterances. To win the game, both players should have sufficient knowledge about the target word and high-level reasoning ability to infer and express in this information-reserved conversation. Hence, we are curious about whether LLMs' reasoning ability can be further enhanced by Self-Play in this Adversarial language Game (SPAG). With this goal, we let LLMs act as the attacker and play with a copy of itself as the defender on an extensive range of target words. Through reinforcement learning on the game outcomes, we observe that the LLMs' performance uniformly improves on a broad range of reasoning benchmarks. Furthermore, iteratively adopting this self-play process can continuously promote LLM's reasoning ability. The code is at https://github.com/Linear95/SPAG.

A Thorough Examination of Decoding Methods in the Era of LLMs

Decoding methods play an indispensable role in converting language models from next-token predictors into practical task solvers. Prior research on decoding methods, primarily focusing on task-specific models, may not extend to the current era of general-purpose large language models (LLMs). Moreover, the recent influx of decoding strategies has further complicated this landscape. This paper provides a comprehensive and multifaceted analysis of various decoding methods within the context of LLMs, evaluating their performance, robustness to hyperparameter changes, and decoding speeds across a wide range of tasks, models, and deployment environments. Our findings reveal that decoding method performance is notably task-dependent and influenced by factors such as alignment, model size, and quantization. Intriguingly, sensitivity analysis exposes that certain methods achieve superior performance at the cost of extensive hyperparameter tuning, highlighting the trade-off between attaining optimal results and the practicality of implementation in varying contexts.