Materials
Text-to-Battery Recipe: A language modeling-based protocol for automatic battery recipe extraction and retrieval
Lee, Daeun, Choi, Jaewoong, Mizuseki, Hiroshi, Lee, Byungju
Recent studies have increasingly applied natural language processing (NLP) to automatically extract experimental research data from the extensive battery materials literature. Despite the complex process involved in battery manufacturing -- from material synthesis to cell assembly -- there has been no comprehensive study systematically organizing this information. In response, we propose a language modeling-based protocol, Text-to-Battery Recipe (T2BR), for the automatic extraction of end-to-end battery recipes, validated using a case study on batteries containing LiFePO4 cathode material. We report machine learning-based paper filtering models, screening 2,174 relevant papers from the keyword-based search results, and unsupervised topic models to identify 2,876 paragraphs related to cathode synthesis and 2,958 paragraphs related to cell assembly. Then, focusing on the two topics, two deep learning-based named entity recognition models are developed to extract a total of 30 entities -- including precursors, active materials, and synthesis methods -- achieving F1 scores of 88.18% and 94.61%. The accurate extraction of entities enables the systematic generation of 165 end-toend recipes of LiFePO4 batteries. Our protocol and results offer valuable insights into specific trends, such as associations between precursor materials and synthesis methods, or combinations between different precursor materials. We anticipate that our findings will serve as a foundational knowledge base for facilitating battery-recipe information retrieval. The proposed protocol will significantly accelerate the review of battery material literature and catalyze innovations in battery design and development.
NASA's Curiosity rover makes 'mind-blowing' discovery on Mars
NASA's Curiosity rover has made a'mind-blowing' discovery on Mars that scientists said'should not be there.' The one-ton rover uncovered yellowish-green crystals of pure sulfur during its search for chemical evidence that the Red Planet was once habitable. While minerals containing sulfur have been observed in the Martian world, elemental sulfur on its own has never been seen before. Curiosity accidently cracked opening white stones as it traveled through the Gediz Vallis channel, revealing the'strange' structures that add to the growing evidence that Mars was once a habitable world. Previous research has suggested that sulfur may have played a key role in the origin of life on Earth more than four billion years ago when the atmosphere was rich in sulfur and carbon, which was emitted through volcanic activity.
Text-Augmented Multimodal LLMs for Chemical Reaction Condition Recommendation
Zhang, Yu, Yu, Ruijie, Zeng, Kaipeng, Li, Ding, Zhu, Feng, Yang, Xiaokang, Jin, Yaohui, Xu, Yanyan
High-throughput reaction condition (RC) screening is fundamental to chemical synthesis. However, current RC screening suffers from laborious and costly trial-and-error workflows. Traditional computer-aided synthesis planning (CASP) tools fail to find suitable RCs due to data sparsity and inadequate reaction representations. Nowadays, large language models (LLMs) are capable of tackling chemistry-related problems, such as molecule design, and chemical logic Q\&A tasks. However, LLMs have not yet achieved accurate predictions of chemical reaction conditions. Here, we present MM-RCR, a text-augmented multimodal LLM that learns a unified reaction representation from SMILES, reaction graphs, and textual corpus for chemical reaction recommendation (RCR). To train MM-RCR, we construct 1.2 million pair-wised Q\&A instruction datasets. Our experimental results demonstrate that MM-RCR achieves state-of-the-art performance on two open benchmark datasets and exhibits strong generalization capabilities on out-of-domain (OOD) and High-Throughput Experimentation (HTE) datasets. MM-RCR has the potential to accelerate high-throughput condition screening in chemical synthesis.
${\it Asparagus}$: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces
Tรถpfer, Kai, Vazquez-Salazar, Luis Itza, Meuwly, Markus
With the establishment of machine learning (ML) techniques in the scientific community, the construction of ML potential energy surfaces (ML-PES) has become a standard process in physics and chemistry. So far, improvements in the construction of ML-PES models have been conducted independently, creating an initial hurdle for new users to overcome and complicating the reproducibility of results. Aiming to reduce the bar for the extensive use of ML-PES, we introduce ${\it Asparagus}$, a software package encompassing the different parts into one coherent implementation that allows an autonomous, user-guided construction of ML-PES models. ${\it Asparagus}$ combines capabilities of initial data sampling with interfaces to ${\it ab initio}$ calculation programs, ML model training, as well as model evaluation and its application within other codes such as ASE or CHARMM. The functionalities of the code are illustrated in different examples, including the dynamics of small molecules, the representation of reactive potentials in organometallic compounds, and atom diffusion on periodic surface structures. The modular framework of ${\it Asparagus}$ is designed to allow simple implementations of further ML-related methods and models to provide constant user-friendly access to state-of-the-art ML techniques.
NASA's Curiosity rover accidentally uncovered pure sulfur crystals on Mars
NASA scientists say pure sulfur has been found on Mars for the first time after the Curiosity rover inadvertently uncovered a cluster of yellow crystals when it drove over a rock. And it looks like the area is filled with it. It's an unexpected discovery -- while minerals containing sulfur have been observed on the Red Planet, elemental sulfur on its own has never been seen there before. "It forms in only a narrow range of conditions that scientists haven't associated with the history of this location," according to NASA. Curiosity cracked open the rock on May 30 while driving in a region known as the Gediz Vallis channel, where similar rocks were seen all around.
From Underground Mines to Offices: A Versatile and Robust Framework for Range-Inertial SLAM
Montano-Olivรกn, Lorenzo, Placed, Julio A., Montano, Luis, Lรกzaro, Marรญa T.
Simultaneous Localization and Mapping (SLAM) is an essential component of autonomous robotic applications and self-driving vehicles, enabling them to understand and operate in their environment. Many SLAM systems have been proposed in the last decade, but they are often complex to adapt to different settings or sensor setups. In this work, we present LiDAR Graph-SLAM (LG-SLAM), a versatile range-inertial SLAM framework that can be adapted to different types of sensors and environments, from underground mines to offices with minimal parameter tuning. Our system integrates range, inertial and GNSS measurements into a graph-based optimization framework. We also use a refined submap management approach and a robust loop closure method that effectively accounts for uncertainty in the identification and validation of putative loop closures, ensuring global consistency and robustness. Enabled by a parallelized architecture and GPU integration, our system achieves pose estimation at LiDAR frame rate, along with online loop closing and graph optimization. We validate our system in diverse environments using public datasets and real-world data, consistently achieving an average error below 20 cm and outperforming other state-of-the-art algorithms.
Deep Domain Adaptation Regression for Force Calibration of Optical Tactile Sensors
Chen, Zhuo, Ou, Ni, Jiang, Jiaqi, Luo, Shan
Optical tactile sensors provide robots with rich force information for robot grasping in unstructured environments. The fast and accurate calibration of three-dimensional contact forces holds significance for new sensors and existing tactile sensors which may have incurred damage or aging. However, the conventional neural-network-based force calibration method necessitates a large volume of force-labeled tactile images to minimize force prediction errors, with the need for accurate Force/Torque measurement tools as well as a time-consuming data collection process. To address this challenge, we propose a novel deep domain-adaptation force calibration method, designed to transfer the force prediction ability from a calibrated optical tactile sensor to uncalibrated ones with various combinations of domain gaps, including marker presence, illumination condition, and elastomer modulus. Experimental results show the effectiveness of the proposed unsupervised force calibration method, with lowest force prediction errors of 0.102N (3.4\% in full force range) for normal force, and 0.095N (6.3\%) and 0.062N (4.1\%) for shear forces along the x-axis and y-axis, respectively. This study presents a promising, general force calibration methodology for optical tactile sensors.
Generative Language Model for Catalyst Discovery
Discovery of novel and promising materials is a critical challenge in the field of chemistry and material science, traditionally approached through methodologies ranging from trial-and-error to machine learning-driven inverse design. Recent studies suggest that transformer-based language models can be utilized as material generative models to expand chemical space and explore materials with desired properties. In this work, we introduce the Catalyst Generative Pretrained Transformer (CatGPT), trained to generate string representations of inorganic catalyst structures from a vast chemical space. CatGPT not only demonstrates high performance in generating valid and accurate catalyst structures but also serves as a foundation model for generating desired types of catalysts by fine-tuning with sparse and specified datasets. As an example, we fine-tuned the pretrained CatGPT using a binary alloy catalyst dataset designed for screening two-electron oxygen reduction reaction (2e-ORR) catalyst and generate catalyst structures specialized for 2e-ORR. Our work demonstrates the potential of language models as generative tools for catalyst discovery.
Missed Out on Prime Day? These 155 Deals Are Still Going Strong (2024)
Prime Day is officially over. Did your friend mention a killer deal they scored? Are you now dealing with FOMO? Well not to worry, roughly half of the Amazon Prime Day deals we highlighted during the main event are still kicking around, though they are expiring quickly. These are all products we here at WIRED have tested and recommend--some prices have slightly increased but are still a sale price, while a few have gone lower. Your next opportunity to score a good deal is around October and November, for Amazon's second Prime Day sale event and Black Friday, so take advantage, but only buy something if you actually want or need it. We test products year-round and handpicked these Prime Day deals. Products that are sold out or no longer discounted will be crossed out. We'll update this guide regularly throughout Prime Day by adding fresh deals and removing dead deals. If you buy something using links in our stories, we may earn a commission. This helps support our journalism.
Double Gradient Reversal Network for Single-Source Domain Generalization in Multi-mode Fault Diagnosis
Li, Guangqiang, Atoui, M. Amine, Li, Xiangshun
Domain generalization achieves fault diagnosis on unseen modes. In process industrial systems, fault samples are limited, and only single-mode fault data can be obtained. Extracting domain-invariant fault features from single-mode data for unseen mode fault diagnosis poses challenges. Existing methods utilize a generator module to simulate samples of unseen modes. However, multi-mode samples contain complex spatiotemporal information, which brings significant difficulties to accurate sample generation. Therefore, double gradient reversal network (DGRN) is proposed. First, the model is pre-trained to acquire fault knowledge from the single seen mode. Then, pseudo-fault feature generation strategy is designed by Adaptive instance normalization, to simulate fault features of unseen mode. The dual adversarial training strategy is created to enhance the diversity of pseudo-fault features, which models unseen modes with significant distribution differences. Subsequently, domain-invariant feature extraction strategy is constructed by contrastive learning and adversarial learning. This strategy extracts common features of faults and helps multi-mode fault diagnosis. Finally, the experiments were conducted on Tennessee Eastman process and continuous stirred-tank reactor. The experiments demonstrate that DGRN achieves high classification accuracy on unseen modes while maintaining a small model size.