The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility when processing micrographs containing diversified atomic configurations. Herein, inspired by the similarity between the atomic structures and graphs, we describe a few-shot learning framework based on an equivariant graph neural network (EGNN) to analyze a library of atomic structures (e.g., vacancies, phases, grain boundaries, doping, etc.), showing significantly promoted robustness and three orders of magnitude reduced computing parameters compared to the image-driven DL models, which is especially evident for those aggregated vacancy lines with flexible lattice distortion. Besides, the intuitiveness of graphs enables quantitative and straightforward extraction of the atomic-scale structural features in batches, thus statistically unveiling the self-assembly dynamics of vacancy lines under electron beam irradiation. A versatile model toolkit is established by integrating EGNN sub-models for single structure recognition to process images involving varied configurations in the form of a task chain, leading to the discovery of novel doping configurations with superior electrocatalytic properties for hydrogen evolution reactions. This work provides a powerful tool to explore structure diversity in a fast, accurate, and intelligent manner.

Question Answering (QA) systems face challenges in handling complex questions that require multi-domain knowledge synthesis. The naive RAG models, although effective in information retrieval, struggle with complex questions that require comprehensive and in-depth answers. The pioneering task is defined as explanatory answer generation, which entails handling identified challenges such as the requirement for comprehensive information and logical coherence within the generated context. To address these issues, we refer to systematic thinking theory and propose SynthRAG, an innovative framework designed to enhance QA performance. SynthRAG improves on conventional models by employing adaptive outlines for dynamic content structuring, generating systematic information to ensure detailed coverage, and producing customized answers tailored to specific user inquiries. This structured approach guarantees logical coherence and thorough integration of information, yielding responses that are both insightful and methodically organized. Empirical evaluations underscore SynthRAG's effectiveness, demonstrating its superiority in handling complex questions, overcoming the limitations of naive RAG models, and significantly improving answer quality and depth. Furthermore, an online deployment on the Zhihu platform revealed that SynthRAG's answers achieved notable user engagement, with each response averaging 5.73 upvotes and surpassing the performance of 79.8% of human contributors, highlighting the practical relevance and impact of the proposed framework. Our code is available at https://github.com/czy1999/SynthRAG .

With the extensive deployment of Large Language Models (LLMs), ensuring their safety has become increasingly critical. However, existing defense methods often struggle with two key issues: (i) inadequate defense capabilities, particularly in domain-specific scenarios like chemistry, where a lack of specialized knowledge can lead to the generation of harmful responses to malicious queries. (ii) over-defensiveness, which compromises the general utility and responsiveness of LLMs. To mitigate these issues, we introduce a multi-agents-based defense framework, Guide for Defense (G4D), which leverages accurate external information to provide an unbiased summary of user intentions and analytically grounded safety response guidance. Extensive experiments on popular jailbreak attacks and benign datasets show that our G4D can enhance LLM's robustness against jailbreak attacks on general and domain-specific scenarios without compromising the model's general functionality.

The rise of Large Language Models (LLMs) has accentuated the need for diverse, high-quality pre-training data. Synthetic data emerges as a viable solution to the challenges of data scarcity and inaccessibility. While previous literature has focused predominantly on the quality and quantity of real data, our work enables the measurement of diversity in synthetic data and explores its impact on LLM performance. We study the downstream effects of synthetic data diversity during both the pre-training and fine-tuning stages by introducing a new diversity metric, \textit{LLM cluster-agent}, designed to evaluate the diversity of synthetic datasets. Through a series of controlled experiments with models of 350M and 1.4B parameters, we demonstrate that the proposed cluster-based LLM scoring of diversity correlates positively with both pre-training and supervised fine-tuning performance. Our findings also reveal that synthetic data diversity in pre-training affects supervised fine-tuning more significantly than pre-training itself, even for smaller models. We hope this study advances our understanding of the optimal use of synthetic data in LLM training and opens new avenues for efficient data generation processes.

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast de novo co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.

Tactile displays that lend tangible form to digital content could transform computing interactions. However, achieving the resolution, speed, and dynamic range needed for perceptual fidelity remains challenging. We present a tactile display that directly converts projected light into visible tactile patterns via a photomechanical surface populated with millimeter-scale optotactile pixels. The pixels transduce incident light into mechanical displacements through photostimulated thermal gas expansion, yielding millimeter scale displacements with response times of 2 to 100 milliseconds. Employing projected light for power transmission and addressing renders these displays highly scalable. We demonstrate devices with up to 1511 addressable pixels. Perceptual studies confirm that they can reproduce diverse spatiotemporal tactile patterns with high fidelity. This research establishes a foundation for practical, versatile high-resolution tactile displays driven by light.

Physics-Informed Neural Networks (PINNs) have emerged as a key tool in Scientific Machine Learning since their introduction in 2017, enabling the efficient solution of ordinary and partial differential equations using sparse measurements. Over the past few years, significant advancements have been made in the training and optimization of PINNs, covering aspects such as network architectures, adaptive refinement, domain decomposition, and the use of adaptive weights and activation functions. A notable recent development is the Physics-Informed Kolmogorov-Arnold Networks (PIKANS), which leverage a representation model originally proposed by Kolmogorov in 1957, offering a promising alternative to traditional PINNs. In this review, we provide a comprehensive overview of the latest advancements in PINNs, focusing on improvements in network design, feature expansion, optimization techniques, uncertainty quantification, and theoretical insights. We also survey key applications across a range of fields, including biomedicine, fluid and solid mechanics, geophysics, dynamical systems, heat transfer, chemical engineering, and beyond. Finally, we review computational frameworks and software tools developed by both academia and industry to support PINN research and applications.

The increasing integration of large language models (LLMs) across various fields has heightened concerns about their potential to propagate dangerous information. This paper specifically explores the security vulnerabilities of LLMs within the field of chemistry, particularly their capacity to provide instructions for synthesizing hazardous substances. We evaluate the effectiveness of several prompt injection attack methods, including red-teaming, explicit prompting, and implicit prompting. Additionally, we introduce a novel attack technique named SMILES-prompting, which uses the Simplified Molecular-Input Line-Entry System (SMILES) to reference chemical substances. Our findings reveal that SMILES-prompting can effectively bypass current safety mechanisms. These findings aim to highlight the urgent need for enhanced domain-specific safeguards in LLMs to prevent misuse and improve their potential for positive social impact.

The current work is a qualitative study that aims to explore the implementation of Twisted and Coiled Artificial Muscles (TCAMs) for actuating and replicating the bending motion of an octopus-like soft robot arm underwater. Additionally, it investigates the impact of hydrostatic and dynamic forces from steady-state fluid flow on the arm's motion. The artificial muscles are lightweight and low-cost actuators that generate a high power-to-weight ratio, producing tensile force up to 12,600 times their own weight, which is close to the functionality of biological muscles. The "extended" Cosserat theory of rods is employed to formulate a quasi-static continuum model of arm motion, where the arm's cross-section is not only capable of rigid rotation but also deforms within its plane. This planar deformation of the arm cross-section aligns with the biological behavior of the octopus arm, where the stiffness of the hydrostat is directly induced by the incompressibility of the tissues. In line with the main goal, a constitutive model is derived for the material of the octopus arm to capture its characteristic behavior.

Artificial intelligence (AI) has become a buzz word since Google's AlphaGo beat a world champion in 2017. In the past five years, machine learning as a subset of the broader category of AI has obtained considerable attention in the research community of granular materials. This work offers a detailed review of the recent advances in machine learning-aided studies of granular materials from the particle-particle interaction at the grain level to the macroscopic simulations of granular flow. This work will start with the application of machine learning in the microscopic particle-particle interaction and associated contact models. Then, different neural networks for learning the constitutive behaviour of granular materials will be reviewed and compared. Finally, the macroscopic simulations of practical engineering or boundary value problems based on the combination of neural networks and numerical methods are discussed. We hope readers will have a clear idea of the development of machine learning-aided modelling of granular materials via this comprehensive review work.