Materials
A safety realignment framework via subspace-oriented model fusion for large language models
Yi, Xin, Zheng, Shunfan, Wang, Linlin, Wang, Xiaoling, He, Liang
The current safeguard mechanisms for large language models (LLMs) are indeed susceptible to jailbreak attacks, making them inherently fragile. Even the process of fine-tuning on apparently benign data for downstream tasks can jeopardize safety. One potential solution is to conduct safety fine-tuning subsequent to downstream fine-tuning. However, there's a risk of catastrophic forgetting during safety fine-tuning, where LLMs may regain safety measures but lose the task-specific knowledge acquired during downstream fine-tuning. In this paper, we introduce a safety realignment framework through subspace-oriented model fusion (SOMF), aiming to combine the safeguard capabilities of initially aligned model and the current fine-tuned model into a realigned model. Our approach begins by disentangling all task vectors from the weights of each fine-tuned model. We then identify safety-related regions within these vectors by subspace masking techniques. Finally, we explore the fusion of the initial safely aligned LLM with all task vectors based on the identified safety subspace. We validate that our safety realignment framework satisfies the safety requirements of a single fine-tuned model as well as multiple models during their fusion. Our findings confirm that SOMF preserves safety without notably compromising performance on downstream tasks, including instruction following in Chinese, English, and Hindi, as well as problem-solving capabilities in Code and Math.
Integrating Multi-Physics Simulations and Machine Learning to Define the Spatter Mechanism and Process Window in Laser Powder Bed Fusion
Ajenifujah, Olabode T., Ogoke, Francis, Wirth, Florian, Beuth, Jack, Farimani, Amir Barati
Laser powder bed fusion (LPBF) has shown promise for wide range of applications due to its ability to fabricate freeform geometries and generate a controlled microstructure. However, components generated by LPBF still possess sub-optimal mechanical properties due to the defects that are created during laser-material interactions. In this work, we investigate mechanism of spatter formation, using a high-fidelity modelling tool that was built to simulate the multi-physics phenomena in LPBF. The modelling tool have the capability to capture the 3D resolution of the meltpool and the spatter behavior. To understand spatter behavior and formation, we reveal its properties at ejection and evaluate its variation from the meltpool, the source where it is formed. The dataset of the spatter and the meltpool collected consist of 50 % spatter and 50 % melt pool samples, with features that include position components, velocity components, velocity magnitude, temperature, density and pressure. The relationship between the spatter and the meltpool were evaluated via correlation analysis and machine learning (ML) algorithms for classification tasks. Upon screening different ML algorithms on the dataset, a high accuracy was observed for all the ML models, with ExtraTrees having the highest at 96 % and KNN having the lowest at 94 %.
Integrating supervised and unsupervised learning approaches to unveil critical process inputs
Papavasileiou, Paris, Giovanis, Dimitrios G., Pozzetti, Gabriele, Kathrein, Martin, Czettl, Christoph, Kevrekidis, Ioannis G., Boudouvis, Andreas G., Bordas, Stéphane P. A., Koronaki, Eleni D.
This study introduces a machine learning framework tailored to large-scale industrial processes characterized by a plethora of numerical and categorical inputs. The framework aims to (i) discern critical parameters influencing the output and (ii) generate accurate out-of-sample qualitative and quantitative predictions of production outcomes. Specifically, we address the pivotal question of the significance of each input in shaping the process outcome, using an industrial Chemical Vapor Deposition (CVD) process as an example. The initial objective involves merging subject matter expertise and clustering techniques exclusively on the process output, here, coating thickness measurements at various positions in the reactor. This approach identifies groups of production runs that share similar qualitative characteristics, such as film mean thickness and standard deviation. In particular, the differences of the outcomes represented by the different clusters can be attributed to differences in specific inputs, indicating that these inputs are critical for the production outcome. Leveraging this insight, we subsequently implement supervised classification and regression methods using the identified critical process inputs. The proposed methodology proves to be valuable in scenarios with a multitude of inputs and insufficient data for the direct application of deep learning techniques, providing meaningful insights into the underlying processes.
RoboCAP: Robotic Classification and Precision Pouring of Diverse Liquids and Granular Media with Capacitive Sensing
Hu, Yexin, Gillespie, Alexandra, Padmanabha, Akhil, Puthuveetil, Kavya, Lewis, Wesley, Khokar, Karan, Erickson, Zackory
Abstract--Liquids and granular media are pervasive throughout human environments, yet remain particularly challenging for robots to sense and manipulate precisely. In this work, we present a systematic approach at integrating capacitive sensing within robotic end effectors to enable robust sensing and precise manipulation of liquids and granular media. We introduce the paralleljaw RoboCAP Gripper with embedded capacitive sensing arrays that enable a robot to directly sense the materials and dynamics of liquids inside of diverse containers, including some visually opaque. When coupled with model-based control, we demonstrate that the proposed system enables a robotic manipulator to achieve state-of-the-art precision pouring accuracy for a range of substances with varying dynamics properties. Figure 1: Our capacitive sensing RoboCAP Gripper is mounted on an xArm 7; the highlighting shows two sensing arrays and I. Our sensing arrays and algorithms can classify the pictured containers and substances therein. We Identifying and manipulating liquid and granular media, can pour precise amounts of those substances using weight generally held in containers, are fundamental capabilities for changes over time during manipulation.
CataLM: Empowering Catalyst Design Through Large Language Models
Wang, Ludi, Chen, Xueqing, Du, Yi, Zhou, Yuanchun, Gao, Yang, Cui, Wenjuan
The field of catalysis holds paramount importance in shaping the trajectory of sustainable development, prompting intensive research efforts to leverage artificial intelligence (AI) in catalyst design. Presently, the fine-tuning of open-source large language models (LLMs) has yielded significant breakthroughs across various domains such as biology and healthcare. Drawing inspiration from these advancements, we introduce CataLM Cata}lytic Language Model), a large language model tailored to the domain of electrocatalytic materials. Our findings demonstrate that CataLM exhibits remarkable potential for facilitating human-AI collaboration in catalyst knowledge exploration and design. To the best of our knowledge, CataLM stands as the pioneering LLM dedicated to the catalyst domain, offering novel avenues for catalyst discovery and development.
WeedScout: Real-Time Autonomous blackgrass Classification and Mapping using dedicated hardware
Gazzard, Matthew, Hicks, Helen, Ihianle, Isibor Kennedy, Bird, Jordan J., Hasan, Md Mahmudul, Machado, Pedro
Blackgrass (Alopecurus myosuroides) is a competitive weed that has wide-ranging impacts on food security by reducing crop yields and increasing cultivation costs. In addition to the financial burden on agriculture, the application of herbicides as a preventive to blackgrass can negatively affect access to clean water and sanitation. The WeedScout project introduces a Real-Rime Autonomous Black-Grass Classification and Mapping (RT-ABGCM), a cutting-edge solution tailored for real-time detection of blackgrass, for precision weed management practices. Leveraging Artificial Intelligence (AI) algorithms, the system processes live image feeds, infers blackgrass density, and covers two stages of maturation. The research investigates the deployment of You Only Look Once (YOLO) models, specifically the streamlined YOLOv8 and YOLO-NAS, accelerated at the edge with the NVIDIA Jetson Nano (NJN). By optimising inference speed and model performance, the project advances the integration of AI into agricultural practices, offering potential solutions to challenges such as herbicide resistance and environmental impact. Additionally, two datasets and model weights are made available to the research community, facilitating further advancements in weed detection and precision farming technologies.
Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning
Deng, Bowen, Choi, Yunyeong, Zhong, Peichen, Riebesell, Janosh, Anand, Shashwat, Li, Zhuohan, Jun, KyuJung, Persson, Kristin A., Ceder, Gerbrand
Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that are pre-trained on diverse materials datasets, providing opportunities for both ready-to-use universal force fields and robust foundations for downstream machine learning refinements. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force under-prediction in a series of atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, phonon vibration modes, ion migration barriers, and general high-energy states. We find that the PES softening behavior originates from a systematic underprediction error of the PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. We demonstrate that the PES softening issue can be effectively rectified by fine-tuning with a single additional data point. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. This result rationalizes the data-efficient fine-tuning performance boost commonly observed with foundational MLIPs. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.
Time-aware Heterogeneous Graph Transformer with Adaptive Attention Merging for Health Event Prediction
Li, Shibo, Cheng, Hengliang, Li, Weihua
The widespread application of Electronic Health Records (EHR) data in the medical field has led to early successes in disease risk prediction using deep learning methods. These methods typically require extensive data for training due to their large parameter sets. However, existing works do not exploit the full potential of EHR data. A significant challenge arises from the infrequent occurrence of many medical codes within EHR data, limiting their clinical applicability. Current research often lacks in critical areas: 1) incorporating disease domain knowledge; 2) heterogeneously learning disease representations with rich meanings; 3) capturing the temporal dynamics of disease progression. To overcome these limitations, we introduce a novel heterogeneous graph learning model designed to assimilate disease domain knowledge and elucidate the intricate relationships between drugs and diseases. This model innovatively incorporates temporal data into visit-level embeddings and leverages a time-aware transformer alongside an adaptive attention mechanism to produce patient representations. When evaluated on two healthcare datasets, our approach demonstrated notable enhancements in both prediction accuracy and interpretability over existing methodologies, signifying a substantial advancement towards personalized and proactive healthcare management.
The terrifying cocktail of chemicals in your flavoured vape: Scientists use AI to simulate the reactions inside e-cigarettes - revealing 153 'acutely toxic' compounds
Vape users are inhaling'acutely toxic' compounds that could cause'a new wave of chronic diseases' in the next couple of decades, a new study warns. Researchers in Ireland have used artificial intelligence (AI) to simulate the chemical reactions that take place inside flavoured vapes, also known as e-cigarettes. They found that e-liquids – the liquid inside that gives vapes their flavour – contain a'cocktail' of chemicals that produce'toxic' compounds when heated. Vaping has a'significantly different profile of chemical hazards' compared with traditional tobacco smoking', the study authors report. While they don't say vaping is more harmful than smoking tobacco, they're concerned that new but unspecified health issues will result from the vaping craze.
DDPM-MoCo: Advancing Industrial Surface Defect Generation and Detection with Generative and Contrastive Learning
He, Yangfan, Wang, Xinyan, Shi, Tianyu
The task of industrial detection based on deep learning often involves solving two problems: (1) obtaining sufficient and effective data samples, (2) and using efficient and convenient model training methods. In this paper, we introduce a novel defect-generation method, named DDPM-MoCo, to address these issues. Firstly, we utilize the Denoising Diffusion Probabilistic Model (DDPM) to generate high-quality defect data samples, overcoming the problem of insufficient sample data for model learning. Furthermore, we utilize the unsupervised learning Momentum Contrast model (MoCo) with an enhanced batch contrastive loss function for training the model on unlabeled data, addressing the efficiency and consistency challenges in large-scale negative sample encoding during diffusion model training. The experimental results showcase an enhanced visual detection method for identifying defects on metal surfaces, covering the entire process, starting from generating unlabeled sample data for training the diffusion model, to utilizing the same labeled sample data for downstream detection tasks. This study offers valuable practical insights and application potential for visual detection in the metal processing industry.