Compliant grippers enable robots to work with humans in unstructured environments. In general, these grippers can improve with tactile sensing to estimate the state of objects around them to precisely manipulate objects. However, co-designing compliant structures with high-resolution tactile sensing is a challenging task. We propose a simulation framework for the end-to-end forward design of GelSight Fin Ray sensors. Our simulation framework consists of mechanical simulation using the finite element method (FEM) and optical simulation including physically based rendering (PBR). To simulate the fluorescent paint used in these GelSight Fin Rays, we propose an efficient method that can be directly integrated in PBR. Using the simulation framework, we investigate design choices available in the compliant grippers, namely gel pad shapes, illumination conditions, Fin Ray gripper sizes, and Fin Ray stiffness. This infrastructure enables faster design and prototype time frames of new Fin Ray sensors that have various sensing areas, ranging from 48 mm $\times$ \18 mm to 70 mm $\times$ 35 mm. Given the parameters we choose, we can thus optimize different Fin Ray designs and show their utility in grasping day-to-day objects.

Small-scale robots hold great potential for targeted cargo delivery in minimally-inv asive medicine. However, current robots often face challenges to locomote efficiently on slip pery biological tissue surfaces, especially when loaded with heavy cargos. Here, we report a magnetic millirobot that can walk on rough and slippery biological tissues by anchoring itself on the soft tissue surface alternatingly with two feet and reciprocally rotating the body to mov e forward. We experimentally studied the locomotion, validated it with numerical simulations and optimized the actuation parameters to fit various terrains and loading conditions. Further more, we developed a permanent magnet set-up to enable wireless actuation within a huma n-scale volume which allows precise control of the millirobot to follow complex trajectories, cl imb vertical walls, and carry cargo up to four times of its own weight. Upon reaching the targ et location, it performs a deployment sequence to release the liquid drug into tissues. The ro bust gait of our millirobot on rough biological terrains, combined with its heavy load capacity, make it a versatile and effective miniaturized vehicle for targeted cargo delivery.

Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction products, their extension to predicting reaction mechanisms has been impeded by the lack of a corresponding mechanistic dataset. In this study, we construct such a dataset by imputing intermediates between experimentally reported reactants and products using expert reaction templates and train several machine learning models on the resulting dataset of 5,184,184 elementary steps. We explore the performance and capabilities of these models, focusing on their ability to predict reaction pathways and recapitulate the roles of catalysts and reagents. Additionally, we demonstrate the potential of mechanistic models in predicting impurities, often overlooked by conventional models. We conclude by evaluating the generalizability of mechanistic models to new reaction types, revealing challenges related to dataset diversity, consecutive predictions, and violations of atom conservation.

The critical micelle concentration (CMC) of surfactant molecules is an essential property for surfactant applications in industry. Recently, classical QSPR and Graph Neural Networks (GNNs), a deep learning technique, have been successfully applied to predict the CMC of surfactants at room temperature. However, these models have not yet considered the temperature dependency of the CMC, which is highly relevant for practical applications. We herein develop a GNN model for temperature-dependent CMC prediction of surfactants. We collect about 1400 data points from public sources for all surfactant classes, i.e., ionic, nonionic, and zwitterionic, at multiple temperatures. We test the predictive quality of the model for following scenarios: i) when CMC data for surfactants are present in the training of the model in at least one different temperature, and ii) CMC data for surfactants are not present in the training, i.e., generalizing to unseen surfactants. In both test scenarios, our model exhibits a high predictive performance of R$^2 \geq $ 0.94 on test data. We also find that the model performance varies by surfactant class. Finally, we evaluate the model for sugar-based surfactants with complex molecular structures, as these represent a more sustainable alternative to synthetic surfactants and are therefore of great interest for future applications in the personal and home care industries.

The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designing molecular drugs or materials that incorporate multi-modality prior knowledge remains a critical and complex undertaking. Specifically, achieving a practical molecular design necessitates not only meeting the diversity requirements but also addressing structural and textural constraints with various symmetries outlined by domain experts. In this article, we present an innovative approach to tackle this inverse design problem by formulating it as a multi-modality guidance generation/optimization task. Our proposed solution involves a textural-structure alignment symmetric diffusion framework for the implementation of molecular generation/optimization tasks, namely 3DToMolo. 3DToMolo aims to harmonize diverse modalities, aligning them seamlessly to produce molecular structures adhere to specified symmetric structural and textural constraints by experts in the field. Experimental trials across three guidance generation settings have shown a superior hit generation performance compared to state-of-the-art methodologies. Moreover, 3DToMolo demonstrates the capability to generate novel molecules, incorporating specified target substructures, without the need for prior knowledge. This work not only holds general significance for the advancement of deep learning methodologies but also paves the way for a transformative shift in molecular design strategies. 3DToMolo creates opportunities for a more nuanced and effective exploration of the vast chemical space, opening new frontiers in the development of molecular entities with tailored properties and functionalities.

The integration of biomolecular modeling with natural language (BL) has emerged as a promising interdisciplinary area at the intersection of artificial intelligence, chemistry and biology. This approach leverages the rich, multifaceted descriptions of biomolecules contained within textual data sources to enhance our fundamental understanding and enable downstream computational tasks such as biomolecule property prediction. The fusion of the nuanced narratives expressed through natural language with the structural and functional specifics of biomolecules described via various molecular modeling techniques opens new avenues for comprehensively representing and analyzing biomolecules. By incorporating the contextual language data that surrounds biomolecules into their modeling, BL aims to capture a holistic view encompassing both the symbolic qualities conveyed through language as well as quantitative structural characteristics. In this review, we provide an extensive analysis of recent advancements achieved through cross modeling of biomolecules and natural language. (1) We begin by outlining the technical representations of biomolecules employed, including sequences, 2D graphs, and 3D structures. (2) We then examine in depth the rationale and key objectives underlying effective multi-modal integration of language and molecular data sources. (3) We subsequently survey the practical applications enabled to date in this developing research area. (4) We also compile and summarize the available resources and datasets to facilitate future work. (5) Looking ahead, we identify several promising research directions worthy of further exploration and investment to continue advancing the field. The related resources and contents are updating in \url{https://github.com/QizhiPei/Awesome-Biomolecule-Language-Cross-Modeling}.

This communication presents preliminary findings from comparing two recent chatbots, OpenAI's ChatGPT and Google's Bard, in the context of fire engineering by evaluating their responses in handling fire safety related queries. A diverse range of fire engineering questions and scenarios were created and examined, including structural fire design, fire prevention strategies, evacuation, building code compliance, and fire suppression systems (some of which resemble those commonly present in the Fire Protection exam (FPE)). The results reveal some key differences in the performance of the chatbots, with ChatGPT demonstrating a relatively superior performance. Then, this communication highlights the potential for chatbot technology to revolutionize fire engineering practices by providing instant access to critical information while outlining areas for further improvement and research. Evidently, and when it matures, this technology will likely be elemental to our engineers' practice and education.

The rapid advancement of Internet of Things (IoT) necessitates the development of optimized Chemiresistive Sensor (CRS) arrays that are both energy-efficient and capable. This study introduces a novel optimization strategy that employs a rapid ensemble learning-based model committee approach to achieve these goals. Utilizing machine learning models such as Elastic Net Regression, Random Forests, and XGBoost, among others, the strategy identifies the most impactful sensors in a CRS array for accurate classification: A weighted voting mechanism is introduced to aggregate the models' opinions in sensor selection, thereby setting up wo distinct working modes, termed "Blue" and "Green". The Blue mode operates with all sensors for maximum detection capability, while the Green mode selectively activates only key sensors, significantly reducing energy consumption without compromising detection accuracy. The strategy is validated through theoretical calculations and Monte Carlo simulations, demonstrating its effectiveness and accuracy. The proposed optimization strategy not only elevates the detection capability of CRS arrays but also brings it closer to theoretical limits, promising significant implications for the development of low-cost, easily fabricable next-generation IoT sensor terminals.

Geometric graph is a special kind of graph with geometric features, which is vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physical symmetries of translations, rotations, and reflections, making them ineffectively processed by current Graph Neural Networks (GNNs). To tackle this issue, researchers proposed a variety of Geometric Graph Neural Networks equipped with invariant/equivariant properties to better characterize the geometry and topology of geometric graphs. Given the current progress in this field, it is imperative to conduct a comprehensive survey of data structures, models, and applications related to geometric GNNs. In this paper, based on the necessary but concise mathematical preliminaries, we provide a unified view of existing models from the geometric message passing perspective. Additionally, we summarize the applications as well as the related datasets to facilitate later research for methodology development and experimental evaluation. We also discuss the challenges and future potential directions of Geometric GNNs at the end of this survey.

This paper investigates the use of large language models (LLMs) for extracting sample lists of polymer nanocomposites (PNCs) from full-length materials science research papers. The challenge lies in the complex nature of PNC samples, which have numerous attributes scattered throughout the text. The complexity of annotating detailed information on PNCs limits the availability of data, making conventional document-level relation extraction techniques impractical due to the challenge in creating comprehensive named entity span annotations. To address this, we introduce a new benchmark and an evaluation technique for this task and explore different prompting strategies in a zero-shot manner. We also incorporate self-consistency to improve the performance. Our findings show that even advanced LLMs struggle to extract all of the samples from an article. Finally, we analyze the errors encountered in this process, categorizing them into three main challenges, and discuss potential strategies for future research to overcome them.