From Generalist to Specialist: A Survey of Large Language Models for Chemistry

Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient for advanced scientific discovery, particularly in chemistry. The scarcity of specialized chemistry data, coupled with the complexity of multi-modal data such as 2D graph, 3D structure and spectrum, present distinct challenges. Although several studies have reviewed Pretrained Language Models (PLMs) in chemistry, there is a conspicuous absence of a systematic survey specifically focused on chemistry-oriented LLMs. In this paper, we outline methodologies for incorporating domain-specific chemistry knowledge and multi-modal information into LLMs, we also conceptualize chemistry LLMs as agents using chemistry tools and investigate their potential to accelerate scientific research. Additionally, we conclude the existing benchmarks to evaluate chemistry ability of LLMs. Finally, we critically examine the current challenges and identify promising directions for future research. Through this comprehensive survey, we aim to assist researchers in staying at the forefront of developments in chemistry LLMs and to inspire innovative applications in the field.

AdaEAGLE: Optimizing Speculative Decoding via Explicit Modeling of Adaptive Draft Structures

Speculative Decoding (SD) is a popular lossless technique for accelerating the inference of Large Language Models (LLMs). We show that the decoding speed of SD frameworks with static draft structures can be significantly improved by incorporating context-aware adaptive draft structures. However, current studies on adaptive draft structures are limited by their performance, modeling approaches, and applicability. In this paper, we introduce AdaEAGLE, the first SD framework that explicitly models adaptive draft structures. AdaEAGLE leverages the Lightweight Draft Length Predictor (LDLP) module to explicitly predict the optimal number of draft tokens during inference to guide the draft model. It achieves comparable speedup results without manual thresholds and allows for deeper, more specialized optimizations. Moreover, together with threshold-based strategies, AdaEAGLE achieves a $1.62\times$ speedup over the vanilla AR decoding and outperforms fixed-length SotA baseline while maintaining output quality.

Reducing Tool Hallucination via Reliability Alignment

Large Language Models (LLMs) have extended their capabilities beyond language generation to interact with external systems through tool calling, offering powerful potential for real-world applications. However, the phenomenon of tool hallucinations, which occur when models improperly select or misuse tools, presents critical challenges that can lead to flawed task execution and increased operational costs. This paper investigates the concept of reliable tool calling and highlights the necessity of addressing tool hallucinations. We systematically categorize tool hallucinations into two main types: tool selection hallucination and tool usage hallucination. To mitigate these issues, we propose a reliability-focused alignment framework that enhances the model's ability to accurately assess tool relevance and usage. By proposing a suite of evaluation metrics and evaluating on StableToolBench, we further demonstrate the effectiveness of our framework in mitigating tool hallucination and improving the overall system reliability of LLM tool calling.

Compressing KV Cache for Long-Context LLM Inference with Inter-Layer Attention Similarity

The increasing context window size in Large Language Models (LLMs), such as the GPT and LLaMA series, has improved their ability to tackle complex, long-text tasks, but at the cost of inference efficiency, particularly regarding memory and computational complexity. Existing methods, including selective token retention and window-based attention, improve efficiency but risk discarding important tokens needed for future text generation. In this paper, we propose an approach that enhances LLM efficiency without token loss by reducing the memory and computational load of less important tokens, rather than discarding them.We address two challenges: 1) investigating the distribution of important tokens in the context, discovering recent tokens are more important than distant tokens in context, and 2) optimizing resources for distant tokens by sharing attention scores across layers. The experiments show that our method saves $35\%$ KV cache without compromising the performance.

Can artificial intelligence predict clinical trial outcomes?

The increasing complexity and cost of clinical trials, particularly in the context of oncology and advanced therapies, pose significant challenges for drug development. This study evaluates the predictive capabilities of large language models (LLMs) such as GPT-3.5, GPT-4, and HINT in determining clinical trial outcomes. By leveraging a curated dataset of trials from ClinicalTrials.gov, we compare the models' performance using metrics including balanced accuracy, specificity, recall, and Matthews Correlation Coefficient (MCC). Results indicate that GPT-4o demonstrates robust performance in early trial phases, achieving high recall but facing limitations in specificity. Conversely, the HINT model excels in recognizing negative outcomes, particularly in later trial phases, offering a balanced approach across diverse endpoints. Oncology trials, characterized by high complexity, remain challenging for all models. Additionally, trial duration and disease categories influence predictive performance, with longer durations and complex diseases such as neoplasms reducing accuracy. This study highlights the complementary strengths of LLMs and HINT, providing insights into optimizing predictive tools for clinical trial design and risk management. Future advancements in LLMs are essential to address current gaps in handling negative outcomes and complex domains.

Acquire Precise and Comparable Fundus Image Quality Score: FTHNet and FQS Dataset

The retinal fundus images are utilized extensively in the diagnosis, and their quality can directly affect the diagnosis results. However, due to the insufficient dataset and algorithm application, current fundus image quality assessment (FIQA) methods are not powerful enough to meet ophthalmologists` demands. In this paper, we address the limitations of datasets and algorithms in FIQA. First, we establish a new FIQA dataset, Fundus Quality Score(FQS), which includes 2246 fundus images with two labels: a continuous Mean Opinion Score varying from 0 to 100 and a three-level quality label. Then, we propose a FIQA Transformer-based Hypernetwork (FTHNet) to solve these tasks with regression results rather than classification results in conventional FIQA works. The FTHNet is optimized for the FIQA tasks with extensive experiments. Results on our FQS dataset show that the FTHNet can give quality scores for fundus images with PLCC of 0.9423 and SRCC of 0.9488, significantly outperforming other methods with fewer parameters and less computation complexity.We successfully build a dataset and model addressing the problems of current FIQA methods. Furthermore, the model deployment experiments demonstrate its potential in automatic medical image quality control. All experiments are carried out with 10-fold cross-validation to ensure the significance of the results.

Is Moral Self-correction An Innate Capability of Large Language Models? A Mechanistic Analysis to Self-correction

Though intensive attentions to the self-correction capability of Large Language Models (LLMs), the underlying mechanism of this capability is still under-explored. In this paper, we aim to answer two fundamental questions for moral self-correction: (1) how different components in self-correction, such as Chain-of-Thought (CoT) reasoning, external feedback, and instructional prompts, interact to enable moral self-correction; and (2) is the self-correction one of LLMs' innate capabilities? To answer the first question, we examine how different self-correction components interact to intervene the embedded morality within hidden states, therefore contributing to different performance. For the second question, we (i) evaluate the robustness of moral self-correction by introducing natural language interventions of weak evidence into prompts; (ii) propose a validation framework, self-distinguish, that requires effective self-correction to enable LLMs to distinguish between desirable and undesirable outputs. Our experimental results indicate that there is no universally optimal self-correction method for the tasks considered, although external feedback and CoT can contribute to additional performance gains. However, our mechanistic analysis reveals negative interactions among instructional prompts, CoT, and external feedback, suggesting a conflict between internal knowledge and external feedback. The self-distinguish experiments demonstrate that while LLMs can self-correct their responses, they are unable to reliably distinguish between desired and undesired outputs. With our empirical evidence, we can conclude that moral self-correction is not an innate capability of LLMs acquired during pretraining.

MobA: A Two-Level Agent System for Efficient Mobile Task Automation

Current mobile assistants are limited by dependence on system APIs or struggle with complex user instructions and diverse interfaces due to restricted comprehension and decision-making abilities. To address these challenges, we propose MobA, a novel Mobile phone Agent powered by multimodal large language models that enhances comprehension and planning capabilities through a sophisticated two-level agent architecture. The high-level Global Agent (GA) is responsible for understanding user commands, tracking history memories, and planning tasks. The low-level Local Agent (LA) predicts detailed actions in the form of function calls, guided by sub-tasks and memory from the GA. Integrating a Reflection Module allows for efficient task completion and enables the system to handle previously unseen complex tasks. MobA demonstrates significant improvements in task execution efficiency and completion rate in real-life evaluations, underscoring the potential of MLLM-empowered mobile assistants.

Converging to a Lingua Franca: Evolution of Linguistic Regions and Semantics Alignment in Multilingual Large Language Models

Large language models (LLMs) have demonstrated remarkable performance, particularly in multilingual contexts. While recent studies suggest that LLMs can transfer skills learned in one language to others, the internal mechanisms behind this ability remain unclear. We observed that the neuron activation patterns of LLMs exhibit similarities when processing the same language, revealing the existence and location of key linguistic regions. Additionally, we found that neuron activation patterns are similar when processing sentences with the same semantic meaning in different languages. This indicates that LLMs map semantically identical inputs from different languages into a "Lingua Franca", a common semantic latent space that allows for consistent processing across languages. This semantic alignment becomes more pronounced with training and increased model size, resulting in a more language-agnostic activation pattern. Moreover, we found that key linguistic neurons are concentrated in the first and last layers of LLMs, becoming denser in the first layers as training progresses. Experiments on BLOOM and LLaMA2 support these findings, highlighting the structural evolution of multilingual LLMs during training and scaling up. This paper provides insights into the internal workings of LLMs, offering a foundation for future improvements in their cross-lingual capabilities.

ES-Gaussian: Gaussian Splatting Mapping via Error Space-Based Gaussian Completion

Accurate and affordable indoor 3D reconstruction is critical for effective robot navigation and interaction. Traditional LiDAR-based mapping provides high precision but is costly, heavy, and power-intensive, with limited ability for novel view rendering. Vision-based mapping, while cost-effective and capable of capturing visual data, often struggles with high-quality 3D reconstruction due to sparse point clouds. We propose ES-Gaussian, an end-to-end system using a low-altitude camera and single-line LiDAR for high-quality 3D indoor reconstruction. Our system features Visual Error Construction (VEC) to enhance sparse point clouds by identifying and correcting areas with insufficient geometric detail from 2D error maps. Additionally, we introduce a novel 3DGS initialization method guided by single-line LiDAR, overcoming the limitations of traditional multi-view setups and enabling effective reconstruction in resource-constrained environments. Extensive experimental results on our new Dreame-SR dataset and a publicly available dataset demonstrate that ES-Gaussian outperforms existing methods, particularly in challenging scenarios. The project page is available at https://chenlu-china.github.io/ES-Gaussian/.