Materials
VoyagerVision: Investigating the Role of Multi-modal Information for Open-ended Learning Systems
Smyth, Ethan, Suglia, Alessandro
Open-endedness is an active field of research in the pursuit of capable Artificial General Intelligence (AGI), allowing models to pursue tasks of their own choosing. Simultaneously, recent advancements in Large Language Models (LLMs) such as GPT-4o [9] have allowed such models to be capable of interpreting image inputs. Implementations such as OMNI-EPIC [4] have made use of such features, providing an LLM with pixel data of an agent's POV to parse the environment and allow it to solve tasks. This paper proposes that providing these visual inputs to a model gives it greater ability to interpret spatial environments, and as such, can increase the number of tasks it can successfully perform, extending its open-ended potential. To this aim, this paper proposes VoyagerVision -- a multi-modal model capable of creating structures within Minecraft using screenshots as a form of visual feedback, building on the foundation of Voyager. VoyagerVision was capable of creating an average of 2.75 unique structures within fifty iterations of the system, as Voyager was incapable of this, it is an extension in an entirely new direction. Additionally, in a set of building unit tests VoyagerVision was successful in half of all attempts in flat worlds, with most failures arising in more complex structures. Project website is available at https://esmyth-dev.github.io/VoyagerVision.github.io/
ChemActor: Enhancing Automated Extraction of Chemical Synthesis Actions with LLM-Generated Data
Zhang, Yu, Yu, Ruijie, Tian, Jidong, Zhu, Feng, Liu, Jiapeng, Yang, Xiaokang, Jin, Yaohui, Xu, Yanyan
With the increasing interest in robotic synthesis in the context of organic chemistry, the automated extraction of chemical procedures from literature is critical. However, this task remains challenging due to the inherent ambiguity of chemical language and the high cost of human annotation required for developing reliable computer-aided extraction protocols. Here, we present ChemActor, a fully fine-tuned large language model (LLM), as a chemical executor to convert between unstructured experimental procedures and structured action sequences. We propose a sequential LLM-generated data framework to address the challenges of insufficient and low-quality annotated data. This framework integrates a data selection module that selects data based on distribution divergence, with a general-purpose LLM, to generate machine-executable actions from a single molecule input. Additionally, we introduce a novel multi-round LLMs circle review metric, which reflects the model's advanced understanding of chemical experimental procedures. Extensive experiments on reaction-to-description (R2D) and description-to-action (D2A) tasks demonstrate that ChemActor, augmented by LLM-generated data, achieves state-of-the-art performance, outperforming the baseline model by 10%. The code is available at: https://github.com/Zhanghahah/ChemActor.
Understanding molecular ratios in the carbon and oxygen poor outer Milky Way with interpretable machine learning
Vermariën, Gijs, Viti, Serena, Heyl, Johannes, Fontani, Francesco
Context. The outer Milky Way has a lower metallicity than our solar neighbourhood, but still many molecules are detected in the region. Molecular line ratios can serve as probes to better understand the chemistry and physics in these regions. Aims. We use interpretable machine learning to study 9 different molecular ratios, helping us understand the forward connection between the physics of these environments and the carbon and oxygen chemistries. Methods. Using a large grid of astrochemical models generated using UCLCHEM, we study the properties of molecular clouds of low oxygen and carbon initial abundance. We first try to understand the line ratios using a classical analysis. We then move on to using interpretable machine learning, namely Shapley Additive Explanations (SHAP), to understand the higher order dependencies of the ratios over the entire parameter grid. Lastly we use the Uniform Manifold Approximation and Projection technique (UMAP) as a reduction method to create intuitive groupings of models. Results. We find that the parameter space is well covered by the line ratios, allowing us to investigate all input parameters. SHAP analysis shows that the temperature and density are the most important features, but the carbon and oxygen abundances are important in parts of the parameter space. Lastly, we find that we can group different types of ratios using UMAP. Conclusions. We show the chosen ratios are mostly sensitive to changes in the carbon initial abundance, together with the temperature and density. Especially the CN/HCN and HNC/HCN ratio are shown to be sensitive to the initial carbon abundance, making them excellent probes for this parameter. Out of the ratios, only CS/SO shows a sensitivity to the oxygen abundance.
AIMatDesign: Knowledge-Augmented Reinforcement Learning for Inverse Materials Design under Data Scarcity
Yu, Yeyong, Bian, Xilei, Xiong, Jie, Wu, Xing, Qian, Quan
With the growing demand for novel materials, machine learning-driven inverse design methods face significant challenges in reconciling the high-dimensional materials composition space with limited experimental data. Existing approaches suffer from two major limitations: (I) machine learning models often lack reliability in high-dimensional spaces, leading to prediction biases during the design process; (II) these models fail to effectively incorporate domain expert knowledge, limiting their capacity to support knowledge-guided inverse design. To address these challenges, we introduce AIMatDesign, a reinforcement learning framework that addresses these limitations by augmenting experimental data using difference-based algorithms to build a trusted experience pool, accelerating model convergence. To enhance model reliability, an automated refinement strategy guided by large language models (LLMs) dynamically corrects prediction inconsistencies, reinforcing alignment between reward signals and state value functions. Additionally, a knowledge-based reward function leverages expert domain rules to improve stability and efficiency during training. Our experiments demonstrate that AIMatDesign significantly surpasses traditional machine learning and reinforcement learning methods in discovery efficiency, convergence speed, and success rates. Among the numerous candidates proposed by AIMatDesign, experimental synthesis of representative Zr-based alloys yielded a top-performing BMG with 1.7GPa yield strength and 10.2\% elongation, closely matching predictions. Moreover, the framework accurately captured the trend of yield strength variation with composition, demonstrating its reliability and potential for closed-loop materials discovery.
Why induction stoves are better than gas
Breakthroughs, discoveries, and DIY tips sent every weekday. A few years ago I upgraded from gas to induction. This sentence might confuse you. Gas stoves have a reputation as being the best, mostly because of marketing, so you might think I'm only saying I "upgraded" to induction because of environmental conviction. And I'll admit using less energy motivated the switch (I like saving money) but efficiency alone is not why I'm saying that induction is better.
Programming Soft Robots with Flexible Mechanical Metamaterials
Rafsanjani, Ahmad, Bertoldi, Katia, Studart, André R.
The complex behavior of highly deformable mechanical metamaterials can substantially enhance the performance of soft robots. Metamaterials are rapidly emerging from electromagnetic, acoustic, or mechanical properties governed by structure rather than composition. Mechanical metamaterials, in particular, hav e been designed to show superior mechanical properties, such as ultrahigh stiffness and strength - to - weight ratio, or unusual properties, such as a negative Poisson's ratio and a negative coefficient of thermal expansion. Whereas earlier research focused on designing mechanical metamaterials with linear elastic responses, more recently, nonlinear large deformations and mechanical instabilities - typically associated with failure - have emerged as promising tools for new functionalities, including programmabl e shape transformations, tunable mechanical properties, and energy absorption (1). Ongoing advances in additive manufacturing technologies facilitate the fabrication of functional mechanical metamaterials with unprecedented complexity.
UMA: A Family of Universal Models for Atoms
Wood, Brandon M., Dzamba, Misko, Fu, Xiang, Gao, Meng, Shuaibi, Muhammed, Barroso-Luque, Luis, Abdelmaqsoud, Kareem, Gharakhanyan, Vahe, Kitchin, John R., Levine, Daniel S., Michel, Kyle, Sriram, Anuroop, Cohen, Taco, Das, Abhishek, Rizvi, Ammar, Sahoo, Sushree Jagriti, Ulissi, Zachary W., Zitnick, C. Lawrence
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.
LLM-Assisted Question-Answering on Technical Documents Using Structured Data-Aware Retrieval Augmented Generation
Sobhan, Shadman, Haque, Mohammad Ariful
Large Language Models (LLMs) are capable of natural language understanding and generation. But they face challenges such as hallucination and outdated knowledge. Fine-tuning is one possible solution, but it is resource-intensive and must be repeated with every data update. Retrieval-Augmented Generation (RAG) offers an efficient solution by allowing LLMs to access external knowledge sources. However, traditional RAG pipelines struggle with retrieving information from complex technical documents with structured data such as tables and images. In this work, we propose a RAG pipeline, capable of handling tables and images in documents, for technical documents that support both scanned and searchable formats. Its retrieval process combines vector similarity search with a fine-tuned reranker based on Gemma-2-9b-it. The reranker is trained using RAFT (Retrieval-Augmented Fine-Tuning) on a custom dataset designed to improve context identification for question answering. Our evaluation demonstrates that the proposed pipeline achieves a high faithfulness score of 94% (RAGas) and 96% (DeepEval), and an answer relevancy score of 87% (RAGas) and 93% (DeepEval). Comparative analysis demonstrates that the proposed architecture is superior to general RAG pipelines in terms of table-based questions and handling questions outside context.
Transfer Learning for Assessing Heavy Metal Pollution in Seaports Sediments
Lai, Tin, Farid, Farnaz, Kuan, Yueyang, Zhang, Xintian
Detecting heavy metal pollution in soils and seaports is vital for regional environmental monitoring. The Pollution Load Index (PLI), an international standard, is commonly used to assess heavy metal containment. However, the conventional PLI assessment involves laborious procedures and data analysis of sediment samples. To address this challenge, we propose a deep-learning-based model that simplifies the heavy metal assessment process. Our model tackles the issue of data scarcity in the water-sediment domain, which is traditionally plagued by challenges in data collection and varying standards across nations. By leveraging transfer learning, we develop an accurate quantitative assessment method for predicting PLI. Our approach allows the transfer of learned features across domains with different sets of features. We evaluate our model using data from six major ports in New South Wales, Australia: Port Yamba, Port Newcastle, Port Jackson, Port Botany, Port Kembla, and Port Eden. The results demonstrate significantly lower Mean Absolute Error (MAE) and Mean Absolute Percentage Error (MAPE) of approximately 0.5 and 0.03, respectively, compared to other models. Our model performance is up to 2 orders of magnitude than other baseline models. Our proposed model offers an innovative, accessible, and cost-effective approach to predicting water quality, benefiting marine life conservation, aquaculture, and industrial pollution monitoring.
A Deep Learning framework for building damage assessment using VHR SAR and geospatial data: demonstration on the 2023 Turkiye Earthquake
Russo, Luigi, Tapete, Deodato, Ullo, Silvia Liberata, Gamba, Paolo
Building damage identification shortly after a disaster is crucial for guiding emergency response and recovery efforts. Although optical satellite imagery is commonly used for disaster mapping, its effectiveness is often hampered by cloud cover or the absence of pre-event acquisitions. To overcome these challenges, we introduce a novel multimodal deep learning (DL) framework for detecting building damage using single-date very high resolution (VHR) Synthetic Aperture Radar (SAR) imagery from the Italian Space Agency (ASI) COSMO SkyMed (CSK) constellation, complemented by auxiliary geospatial data. Our method integrates SAR image patches, OpenStreetMap (OSM) building footprints, digital surface model (DSM) data, and structural and exposure attributes from the Global Earthquake Model (GEM) to improve detection accuracy and contextual interpretation. Unlike existing approaches that depend on pre and post event imagery, our model utilizes only post event data, facilitating rapid deployment in critical scenarios. The framework effectiveness is demonstrated using a new dataset from the 2023 earthquake in Turkey, covering multiple cities with diverse urban settings. Results highlight that incorporating geospatial features significantly enhances detection performance and generalizability to previously unseen areas. By combining SAR imagery with detailed vulnerability and exposure information, our approach provides reliable and rapid building damage assessments without the dependency from available pre-event data. Moreover, the automated and scalable data generation process ensures the framework's applicability across diverse disaster-affected regions, underscoring its potential to support effective disaster management and recovery efforts. Code and data will be made available upon acceptance of the paper.