Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey

Materials are the foundation of modern society, underpinning advancements in energy, electronics, healthcare, transportation, and infrastructure. The ability to discover and design new materials with tailored properties is critical to solving some of the most pressing global challenges. In recent years, the growing availability of high-quality materials data combined with rapid advances in Artificial Intelligence (AI) has opened new opportunities for accelerating materials discovery. Data-driven generative models provide a powerful tool for materials design by directly create novel materials that satisfy predefined property requirements. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. To fill this gap, this paper provides a comprehensive overview of recent progress in AI-driven materials generation. We first organize various types of materials and illustrate multiple representations of crystalline materials. We then provide a detailed summary and taxonomy of current AI-driven materials generation approaches. Furthermore, we discuss the common evaluation metrics and summarize open-source codes and benchmark datasets. Finally, we conclude with potential future directions and challenges in this fast-growing field. The related sources can be found at https://github.com/ZhixunLEE/Awesome-AI-for-Materials-Generation.

ECHO-LLaMA: Efficient Caching for High-Performance LLaMA Training

This paper introduces ECHO-LLaMA, an efficient LLaMA architecture designed to improve both the training speed and inference throughput of LLaMA architectures while maintaining its learning capacity. ECHO-LLaMA transforms LLaMA models into shared KV caching across certain layers, significantly reducing KV computational complexity while maintaining or improving language performance. Experimental results demonstrate that ECHO-LLaMA achieves up to 77\% higher token-per-second throughput during training, up to 16\% higher Model FLOPs Utilization (MFU), and up to 14\% lower loss when trained on an equal number of tokens. Furthermore, on the 1.1B model, ECHO-LLaMA delivers approximately 7\% higher test-time throughput compared to the baseline. By introducing a computationally efficient adaptation mechanism, ECHO-LLaMA offers a scalable and cost-effective solution for pretraining and finetuning large language models, enabling faster and more resource-efficient training without compromising performance.

LIFEBench: Evaluating Length Instruction Following in Large Language Models

While large language models (LLMs) can solve PhD-level reasoning problems over long context inputs, they still struggle with a seemingly simpler task: following explicit length instructions-e.g., write a 10,000-word novel. Additionally, models often generate far too short outputs, terminate prematurely, or even refuse the request. Existing benchmarks focus primarily on evaluating generations quality, but often overlook whether the generations meet length constraints. To this end, we introduce Length Instruction Following Evaluation Benchmark (LIFEBench) to comprehensively evaluate LLMs' ability to follow length instructions across diverse tasks and a wide range of specified lengths. LIFEBench consists of 10,800 instances across 4 task categories in both English and Chinese, covering length constraints ranging from 16 to 8192 words. We evaluate 26 widely-used LLMs and find that most models reasonably follow short-length instructions but deteriorate sharply beyond a certain threshold. Surprisingly, almost all models fail to reach the vendor-claimed maximum output lengths in practice, as further confirmed by our evaluations extending up to 32K words. Even long-context LLMs, despite their extended input-output windows, counterintuitively fail to improve length-instructions following. Notably, Reasoning LLMs outperform even specialized long-text generation models, achieving state-of-the-art length following. Overall, LIFEBench uncovers fundamental limitations in current LLMs' length instructions following ability, offering critical insights for future progress.

ReflectEvo: Improving Meta Introspection of Small LLMs by Learning Self-Reflection

We present a novel pipeline, ReflectEvo, to demonstrate that small language models (SLMs) can enhance meta introspection through reflection learning. This process iteratively generates self-reflection for self-training, fostering a continuous and self-evolving process. Leveraging this pipeline, we construct ReflectEvo-460k, a large-scale, comprehensive, self-generated reflection dataset with broadened instructions and diverse multi-domain tasks. Building upon this dataset, we demonstrate the effectiveness of reflection learning to improve SLMs' reasoning abilities using SFT and DPO with remarkable performance, substantially boosting Llama-3 from 52.4% to 71.2% and Mistral from 44.4% to 71.1%. It validates that ReflectEvo can rival or even surpass the reasoning capability of the three prominent open-sourced models on BIG-bench without distillation from superior models or fine-grained human annotation. We further conduct a deeper analysis of the high quality of self-generated reflections and their impact on error localization and correction. Our work highlights the potential of continuously enhancing the reasoning performance of SLMs through iterative reflection learning in the long run.

Unlearning Isn't Deletion: Investigating Reversibility of Machine Unlearning in LLMs

Unlearning in large language models (LLMs) is intended to remove the influence of specific data, yet current evaluations rely heavily on token-level metrics such as accuracy and perplexity. We show that these metrics can be misleading: models often appear to forget, but their original behavior can be rapidly restored with minimal fine-tuning, revealing that unlearning may obscure information rather than erase it. To diagnose this phenomenon, we introduce a representation-level evaluation framework using PCA-based similarity and shift, centered kernel alignment, and Fisher information. Applying this toolkit across six unlearning methods, three domains (text, code, math), and two open-source LLMs, we uncover a critical distinction between reversible and irreversible forgetting. In reversible cases, models suffer token-level collapse yet retain latent features; in irreversible cases, deeper representational damage occurs. We further provide a theoretical account linking shallow weight perturbations near output layers to misleading unlearning signals, and show that reversibility is modulated by task type and hyperparameters. Our findings reveal a fundamental gap in current evaluation practices and establish a new diagnostic foundation for trustworthy unlearning in LLMs. We provide a unified toolkit for analyzing LLM representation changes under unlearning and relearning: https://github.com/XiaoyuXU1/Representational_Analysis_Tools.git.

AudioTrust: Benchmarking the Multifaceted Trustworthiness of Audio Large Language Models

The rapid advancement and expanding applications of Audio Large Language Models (ALLMs) demand a rigorous understanding of their trustworthiness. However, systematic research on evaluating these models, particularly concerning risks unique to the audio modality, remains largely unexplored. Existing evaluation frameworks primarily focus on the text modality or address only a restricted set of safety dimensions, failing to adequately account for the unique characteristics and application scenarios inherent to the audio modality. We introduce AudioTrust-the first multifaceted trustworthiness evaluation framework and benchmark specifically designed for ALLMs. AudioTrust facilitates assessments across six key dimensions: fairness, hallucination, safety, privacy, robustness, and authentication. To comprehensively evaluate these dimensions, AudioTrust is structured around 18 distinct experimental setups. Its core is a meticulously constructed dataset of over 4,420 audio/text samples, drawn from real-world scenarios (e.g., daily conversations, emergency calls, voice assistant interactions), specifically designed to probe the multifaceted trustworthiness of ALLMs. For assessment, the benchmark carefully designs 9 audio-specific evaluation metrics, and we employ a large-scale automated pipeline for objective and scalable scoring of model outputs. Experimental results reveal the trustworthiness boundaries and limitations of current state-of-the-art open-source and closed-source ALLMs when confronted with various high-risk audio scenarios, offering valuable insights for the secure and trustworthy deployment of future audio models. Our platform and benchmark are available at https://github.com/JusperLee/AudioTrust.

Do Large Language Models Excel in Complex Logical Reasoning with Formal Language?

Large Language Models (LLMs) have been shown to achieve breakthrough performance on complex logical reasoning tasks. Nevertheless, most existing research focuses on employing formal language to guide LLMs to derive reliable reasoning paths, while systematic evaluations of these capabilities are still limited. In this paper, we aim to conduct a comprehensive evaluation of LLMs across various logical reasoning problems utilizing formal languages. From the perspective of three dimensions, i.e., spectrum of LLMs, taxonomy of tasks, and format of trajectories, our key findings are: 1) Thinking models significantly outperform Instruct models, especially when formal language is employed; 2) All LLMs exhibit limitations in inductive reasoning capability, irrespective of whether they use a formal language; 3) Data with PoT format achieves the best generalization performance across other languages. Additionally, we also curate the formal-relative training data to further enhance the small language models, and the experimental results indicate that a simple rejected fine-tuning method can better enable LLMs to generalize across formal languages and achieve the best overall performance. Our codes and reports are available at https://github.com/jiangjin1999/FormalEval.

Chain-of-Focus: Adaptive Visual Search and Zooming for Multimodal Reasoning via RL

Vision language models (VLMs) have achieved impressive performance across a variety of computer vision tasks. However, the multimodal reasoning capability has not been fully explored in existing models. In this paper, we propose a Chain-of-Focus (CoF) method that allows VLMs to perform adaptive focusing and zooming in on key image regions based on obtained visual cues and the given questions, achieving efficient multimodal reasoning. To enable this CoF capability, we present a two-stage training pipeline, including supervised fine-tuning (SFT) and reinforcement learning (RL). In the SFT stage, we construct the MM-CoF dataset, comprising 3K samples derived from a visual agent designed to adaptively identify key regions to solve visual tasks with different image resolutions and questions. We use MM-CoF to fine-tune the Qwen2.5-VL model for cold start. In the RL stage, we leverage the outcome accuracies and formats as rewards to update the Qwen2.5-VL model, enabling further refining the search and reasoning strategy of models without human priors. Our model achieves significant improvements on multiple benchmarks. On the V* benchmark that requires strong visual reasoning capability, our model outperforms existing VLMs by 5% among 8 image resolutions ranging from 224 to 4K, demonstrating the effectiveness of the proposed CoF method and facilitating the more efficient deployment of VLMs in practical applications.

VerifyBench: Benchmarking Reference-based Reward Systems for Large Language Models

Large reasoning models such as OpenAI o1 and DeepSeek-R1 have achieved remarkable performance in the domain of reasoning. A key component of their training is the incorporation of verifiable rewards within reinforcement learning (RL). However, existing reward benchmarks do not evaluate reference-based reward systems, leaving researchers with limited understanding of the accuracy of verifiers used in RL. In this paper, we introduce two benchmarks, VerifyBench and VerifyBench-Hard, designed to assess the performance of reference-based reward systems. These benchmarks are constructed through meticulous data collection and curation, followed by careful human annotation to ensure high quality. Current models still show considerable room for improvement on both VerifyBench and VerifyBench-Hard, especially smaller-scale models. Furthermore, we conduct a thorough and comprehensive analysis of evaluation results, offering insights for understanding and developing reference-based reward systems. Our proposed benchmarks serve as effective tools for guiding the development of verifier accuracy and the reasoning capabilities of models trained via RL in reasoning tasks.

AudioJailbreak: Jailbreak Attacks against End-to-End Large Audio-Language Models

Jailbreak attacks to Large audio-language models (LALMs) are studied recently, but they achieve suboptimal effectiveness, applicability, and practicability, particularly, assuming that the adversary can fully manipulate user prompts. In this work, we first conduct an extensive experiment showing that advanced text jailbreak attacks cannot be easily ported to end-to-end LALMs via text-to speech (TTS) techniques. We then propose AudioJailbreak, a novel audio jailbreak attack, featuring (1) asynchrony: the jailbreak audio does not need to align with user prompts in the time axis by crafting suffixal jailbreak audios; (2) universality: a single jailbreak perturbation is effective for different prompts by incorporating multiple prompts into perturbation generation; (3) stealthiness: the malicious intent of jailbreak audios will not raise the awareness of victims by proposing various intent concealment strategies; and (4) over-the-air robustness: the jailbreak audios remain effective when being played over the air by incorporating the reverberation distortion effect with room impulse response into the generation of the perturbations. In contrast, all prior audio jailbreak attacks cannot offer asynchrony, universality, stealthiness, or over-the-air robustness. Moreover, AudioJailbreak is also applicable to the adversary who cannot fully manipulate user prompts, thus has a much broader attack scenario. Extensive experiments with thus far the most LALMs demonstrate the high effectiveness of AudioJailbreak. We highlight that our work peeks into the security implications of audio jailbreak attacks against LALMs, and realistically fosters improving their security robustness. The implementation and audio samples are available at our website https://audiojailbreak.github.io/AudioJailbreak.