Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs' potential for molecule optimization, we introduce $\mathtt{MoMUInstruct}$, the first high-quality instruction-tuning dataset specifically focused on complex multi-property molecule optimization tasks. Leveraging $\mathtt{MoMUInstruct}$, we develop $\mathtt{GeLLM^3O}$s, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that $\mathtt{GeLLM^3O}$s consistently outperform state-of-the-art baselines. $\mathtt{GeLLM^3O}$s also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of $\mathtt{GeLLM^3O}$s as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. $\mathtt{MoMUInstruct}$, models, and code are accessible through https://github.com/ninglab/GeLLMO.

The rapid advancement of perovskite solar cells (PSCs) has led to an exponential growth in research publications, creating an urgent need for efficient knowledge management and reasoning systems in this domain. We present a comprehensive knowledge-enhanced system for PSCs that integrates three key components. First, we develop Perovskite-KG, a domain-specific knowledge graph constructed from 1,517 research papers, containing 23,789 entities and 22,272 relationships. Second, we create two complementary datasets: Perovskite-Chat, comprising 55,101 high-quality question-answer pairs generated through a novel multi-agent framework, and Perovskite-Reasoning, containing 2,217 carefully curated materials science problems. Third, we introduce two specialized large language models: Perovskite-Chat-LLM for domain-specific knowledge assistance and Perovskite-Reasoning-LLM for scientific reasoning tasks. Experimental results demonstrate that our system significantly outperforms existing models in both domain-specific knowledge retrieval and scientific reasoning tasks, providing researchers with effective tools for literature review, experimental design, and complex problem-solving in PSC research.

A potential encounter this week between Chinese President Xi Jinping and e-commerce icon Jack Ma, coming after a blistering run by tech shares, could be the next catalyst to extend the rally in China's stocks. Prominent entrepreneurs including Ma have been invited to meet the nation's top leaders, people familiar with the matter said last week. The potential show of support for the private sector coincides with the recent surge in equities in Hong Kong, driven by growing capabilities in artificial intelligence. The Hang Seng China Enterprises Index jumped 4.1% on Friday to its highest since February 2022, exceeding an October peak spurred by a stimulus blitz. A tech gauge in Hong Kong entered a bull market earlier this month, fueled by Chinese startup DeepSeek's AI model that's hailed as a game-changer.

Alignment tuning is crucial for ensuring large language models (LLMs) behave ethically and helpfully. Current alignment approaches require high-quality annotations and significant training resources. This paper proposes a low-cost, tuning-free method using in-context learning (ICL) to enhance LLM alignment. Through an analysis of high-quality ICL demos, we identified style as a key factor influencing LLM alignment capabilities and explicitly restyled ICL exemplars based on this stylistic framework. Additionally, we combined the restyled demos to achieve a balance between the two conflicting aspects of LLM alignment--factuality and safety. We packaged the restyled examples as prompts to trigger few-shot learning, improving LLM alignment. Compared to the best baseline approach, with an average score of 5.00 as the maximum, our method achieves a maximum 0.10 increase on the Alpaca task (from 4.50 to 4.60), a 0.22 enhancement on the Just-eval benchmark (from 4.34 to 4.56), and a maximum improvement of 0.32 (from 3.53 to 3.85) on the MT-Bench dataset. We release the code and data at https://github.com/AnonymousCode-ComputerScience/RIDE.

Generative models are spearheading recent progress in deep learning, showing strong promise for trajectory sampling in dynamical systems as well. However, while latent space modeling paradigms have transformed image and video generation, similar approaches are more difficult for most dynamical systems. Such systems -- from chemical molecule structures to collective human behavior -- are described by interactions of entities, making them inherently linked to connectivity patterns and the traceability of entities over time. Our approach, LaM-SLidE (Latent Space Modeling of Spatial Dynamical Systems via Linked Entities), combines the advantages of graph neural networks, i.e., the traceability of entities across time-steps, with the efficiency and scalability of recent advances in image and video generation, where pre-trained encoder and decoder are frozen to enable generative modeling in the latent space. The core idea of LaM-SLidE is to introduce identifier representations (IDs) to allow for retrieval of entity properties, e.g., entity coordinates, from latent system representations and thus enables traceability. Experimentally, across different domains, we show that LaM-SLidE performs favorably in terms of speed, accuracy, and generalizability. (Code is available at https://github.com/ml-jku/LaM-SLidE)

Soft robotics has emerged as a transformative technology in Search and Rescue (SAR) operations, addressing challenges in navigating complex, hazardous environments that often limit traditional rigid robots. This paper critically examines advancements in soft robotic technologies tailored for SAR applications, focusing on their unique capabilities in adaptability, safety, and efficiency. By leveraging bio-inspired designs, flexible materials, and advanced locomotion mechanisms, such as crawling, rolling, and shape morphing, soft robots demonstrate exceptional potential in disaster scenarios. However, significant barriers persist, including material durability, power inefficiency, sensor integration, and control complexity. This comprehensive review highlights the current state of soft robotics in SAR, discusses simulation methodologies and hardware validations, and introduces performance metrics essential for their evaluation. By bridging the gap between theoretical advancements and practical deployment, this study underscores the potential of soft robotic systems to revolutionize SAR missions and advocates for continued interdisciplinary innovation to overcome existing limitations.

In the field of chemical engineering, traditional data-processing and prediction methods face significant challenges. Machine-learning and large-language models (LLMs) also have their respective limitations. This paper explores the application of the Chain-of-Thought (CoT) reasoning model in chemical engineering, starting from 30 experimental data points. By integrating traditional surrogate models like Gaussian processes and random forests with powerful LLMs such as DeepSeek-R1, a hierarchical architecture is proposed. Two CoT-building methods, Large Language Model-Chain of Thought (LLM-CoT) and Machine Learning-Large Language Model-Chain of Thought (ML-LLM-CoT), are studied. The LLM-CoT combines local models DeepSeek-r1:14b and Qwen2:7b with Ollama. The ML-LLM-CoT integrates a pre-trained Gaussian ML model with the LLM-based CoT framework. Our results show that during construction, ML-LLM-CoT is more efficient. It only has 2 points that require rethink and a total of 4 rethink times, while LLM-CoT has 5 points that need to be re-thought and 34 total rethink times. In predicting the solubility of 20 molecules with dissimilar structures, the number of molecules with a prediction deviation higher than 100\% for the Gaussian model, LLM-CoT, and ML-LLM-CoT is 7, 6, and 4 respectively. These results indicate that ML-LLM-CoT performs better in controlling the number of high-deviation molecules, optimizing the average deviation, and achieving a higher success rate in solubility judgment, providing a more reliable method for chemical engineering and molecular property prediction. This study breaks through the limitations of traditional methods and offers new solutions for rapid property prediction and process optimization in chemical engineering.

Despite exceptional capabilities in knowledge-intensive tasks, Large Language Models (LLMs) face a critical gap in understanding how they internalize new knowledge, particularly how to structurally embed acquired knowledge in their neural computations. We address this issue through the lens of knowledge circuit evolution, identifying computational subgraphs that facilitate knowledge storage and processing. Our systematic analysis of circuit evolution throughout continual pre-training reveals several key findings: (1) the acquisition of new knowledge is influenced by its relevance to pre-existing knowledge; (2) the evolution of knowledge circuits exhibits a distinct phase shift from formation to optimization; (3) the evolution of knowledge circuits follows a deep-to-shallow pattern. These insights not only advance our theoretical understanding of the mechanisms of new knowledge acquisition in LLMs, but also provide potential implications for improving continual pre-training strategies to enhance model performance. Code and data will be available at https://github.com/zjunlp/DynamicKnowledgeCircuits.

Optimization techniques have become increasingly critical due to the ever-growing model complexity and data scale. In particular, teleportation has emerged as a promising approach, which accelerates convergence of gradient descent-based methods by navigating within the loss invariant level set to identify parameters with advantageous geometric properties. Existing teleportation algorithms have primarily demonstrated their effectiveness in optimizing Multi-Layer Perceptrons (MLPs), but their extension to more advanced architectures, such as Convolutional Neural Networks (CNNs) and Transformers, remains challenging. Moreover, they often impose significant computational demands, limiting their applicability to complex architectures. To this end, we introduce an algorithm that projects the gradient of the teleportation objective function onto the input null space, effectively preserving the teleportation within the loss invariant level set and reducing computational cost. Our approach is readily generalizable from MLPs to CNNs, transformers, and potentially other advanced architectures. We validate the effectiveness of our algorithm across various benchmark datasets and optimizers, demonstrating its broad applicability.

Recent advancements in Natural Language Processing have significantly improved the extraction of structured semantic representations from unstructured text, especially through Frame Semantic Role Labeling (FSRL). Despite this progress, the potential of Retrieval-Augmented Generation (RAG) models for frame detection remains under-explored. In this paper, we present the first RAG-based approach for frame detection called RCIF (Retrieve Candidates and Identify Frames). RCIF is also the first approach to operate without the need for explicit target span and comprises three main stages: (1) generation of frame embeddings from various representations ; (2) retrieval of candidate frames given an input text; and (3) identification of the most suitable frames. We conducted extensive experiments across multiple configurations, including zero-shot, few-shot, and fine-tuning settings. Our results show that our retrieval component significantly reduces the complexity of the task by narrowing the search space thus allowing the frame identifier to refine and complete the set of candidates. Our approach achieves state-of-the-art performance on FrameNet 1.5 and 1.7, demonstrating its robustness in scenarios where only raw text is provided. Furthermore, we leverage the structured representation obtained through this method as a proxy to enhance generalization across lexical variations in the task of translating natural language questions into SPARQL queries.