The removal of leaked radioactive iodine isotopes in humid environments holds significant importance in nuclear waste management and nuclear accident mitigation. In this study, high - throughput computational screening and machine learning were combined to reveal the iodine capture performance of 1816 metal - organic framework (MOF) materials under humid air conditions. First ly, the relationship between the structural characteristics of MOF materials (including density, surface area and pore features) and their adsorption properties was explored, with the aim of identifying the optimal structural parameters for iodine capture. Subsequently, two machine learning regression algorithms - Random Forest and CatBoos t, were employed to predict the iodine adsorption capabilities of MOF materials. In addition to 6 structural features, 25 molecular features (encompassing the types of metal and ligand atoms as well as bonding modes) and 8 chemical features (including heat of adsorption and Henry's coefficient) were incorporated to enhance the predicti on accuracy of the machine learning algorithms . Feature importance was assessed to determine the relative influence of various features on iodine adsorption performance, in which the Henry's coefficient and heat of adsorption to iodine were found the two most crucial chemical factors. Furthermore, four types of molecular fingerprint s were introduced for provid ing comprehensive and detailed structural information of MOF materials. The top 20 most significant MACCS molecul ar fingerprints were picked out, revealing that the presence of six - membered ring structures and nitrogen atoms in the MOF framework were the key structural factors that enhance d iodine adsorption, followed by the existence of oxygen atoms. This work combine d high - throughput computation, machine learning, and molecular fingerprints to comprehensively and systematically elucidate the multifaceted factors influencing the iodine adsorption performance of MOFs in humid environments, offering prof ound insight ful guidelines for screening and structural design of advanced MOF materials.

Despite the rapid development of safety alignment techniques for LLMs, defending against multi-turn jailbreaks is still a challenging task. In this paper, we conduct a comprehensive comparison, revealing that some existing defense methods can improve the robustness of LLMs against multi-turn jailbreaks but compromise usability, i.e., reducing general capabilities or causing the over-refusal problem. From the perspective of mechanism interpretability of LLMs, we discover that these methods fail to establish a boundary that exactly distinguishes safe and harmful feature representations. Therefore, boundary-safe representations close to harmful representations are inevitably disrupted, leading to a decline in usability. To address this issue, we propose X-Boundary to push harmful representations away from boundary-safe representations and obtain an exact distinction boundary. In this way, harmful representations can be precisely erased without disrupting safe ones. Experimental results show that X-Boundary achieves state-of-the-art defense performance against multi-turn jailbreaks, while reducing the over-refusal rate by about 20% and maintaining nearly complete general capability. Furthermore, we theoretically prove and empirically verify that X-Boundary can accelerate the convergence process during training. Please see our code at: https://github.com/AI45Lab/X-Boundary.

Conventional predictive modeling of parametric relationships in manufacturing processes is limited by the subjectivity of human expertise and intuition on the one hand and by the cost and time of experimental data generation on the other hand. This work addresses this issue by establishing a new Large Language Model (LLM) framework. The novelty lies in combining automatic extraction of process-relevant knowledge embedded in the literature with iterative model refinement based on a small amount of experimental data. This approach is evaluated on three distinct manufacturing processes that are based on machining, deformation, and additive principles. The results show that for the same small experimental data budget the models derived by our framework have unexpectedly high extrapolative performance, often surpassing the capabilities of conventional Machine Learning. Further, our approach eliminates manual generation of initial models or expertise-dependent interpretation of the literature. The results also reveal the importance of the nature of the knowledge extracted from the literature and the significance of both the knowledge extraction and model refinement components.

Unstructured grid data are essential for modelling complex geometries and dynamics in computational physics. Yet, their inherent irregularity presents significant challenges for conventional machine learning (ML) techniques. This paper provides a comprehensive review of advanced ML methodologies designed to handle unstructured grid data in high-dimensional dynamical systems. Key approaches discussed include graph neural networks, transformer models with spatial attention mechanisms, interpolation-integrated ML methods, and meshless techniques such as physics-informed neural networks. These methodologies have proven effective across diverse fields, including fluid dynamics and environmental simulations. This review is intended as a guidebook for computational scientists seeking to apply ML approaches to unstructured grid data in their domains, as well as for ML researchers looking to address challenges in computational physics. It places special focus on how ML methods can overcome the inherent limitations of traditional numerical techniques and, conversely, how insights from computational physics can inform ML development. To support benchmarking, this review also provides a summary of open-access datasets of unstructured grid data in computational physics. Finally, emerging directions such as generative models with unstructured data, reinforcement learning for mesh generation, and hybrid physics-data-driven paradigms are discussed to inspire future advancements in this evolving field.

Analyzing development projects is crucial for understanding donors aid strategies, recipients priorities, and to assess development finance capacity to adress development issues by on-the-ground actions. In this area, the Organisation for Economic Co-operation and Developments (OECD) Creditor Reporting System (CRS) dataset is a reference data source. This dataset provides a vast collection of project narratives from various sectors (approximately 5 million projects). While the OECD CRS provides a rich source of information on development strategies, it falls short in informing project purposes due to its reporting process based on donors self-declared main objectives and pre-defined industrial sectors. This research employs a novel approach that combines Machine Learning (ML) techniques, specifically Natural Language Processing (NLP), an innovative Python topic modeling technique called BERTopic, to categorise (cluster) and label development projects based on their narrative descriptions. By revealing existing yet hidden topics of development finance, this application of artificial intelligence enables a better understanding of donor priorities and overall development funding and provides methods to analyse public and private projects narratives.

Compositionality and compositional generalization--the ability to understand novel combinations of known concepts--are central characteristics of human language and are hypothesized to be essential for human cognition. In machine learning, the emergence of this property has been studied in a communication game setting, where independent agents (a sender and a receiver) converge to a shared encoding policy from a set of states to a space of discrete messages, where the receiver can correctly reconstruct the states observed by the sender using only the sender's messages. The use of communication games in generation tasks is still largely unexplored, with recent methods for compositional generation focusing mainly on the use of supervised guidance (either through class labels or text). In this work, we take the first steps to fill this gap, and we present a self-supervised generative communication game-based framework for creating compositional encodings in learned representations from pre-trained encoder-decoder models. In an Iterated Learning (IL) protocol involving a sender and a receiver, we apply alternating pressures for compression and diversity of encoded discrete messages, so that the protocol converges to an efficient but unambiguous encoding. Approximate message entropy regularization is used to favor compositional encodings. Our framework is based on rigorous justifications and proofs of defining and balancing the concepts of Efficiency, Unambiguity and Non-Holisticity in encoding. We test our method on the compositional image dataset Shapes3D, demonstrating robust performance in both reconstruction and compositionality metrics, surpassing other tested discrete message frameworks.

Nanomaterials exhibit distinctive properties governed by parameters such as size, shape, and surface characteristics, which critically influence their applications and interactions across technological, biological, and environmental contexts. Accurate quantification and understanding of these materials are essential for advancing research and innovation. In this regard, deep learning segmentation networks have emerged as powerful tools that enable automated insights and replace subjective methods with precise quantitative analysis. However, their efficacy depends on representative annotated datasets, which are challenging to obtain due to the costly imaging of nanoparticles and the labor-intensive nature of manual annotations. To overcome these limitations, we introduce DiffRenderGAN, a novel generative model designed to produce annotated synthetic data. By integrating a differentiable renderer into a Generative Adversarial Network (GAN) framework, DiffRenderGAN optimizes textural rendering parameters to generate realistic, annotated nanoparticle images from non-annotated real microscopy images. This approach reduces the need for manual intervention and enhances segmentation performance compared to existing synthetic data methods by generating diverse and realistic data. Tested on multiple ion and electron microscopy cases, including titanium dioxide (TiO$_2$), silicon dioxide (SiO$_2$)), and silver nanowires (AgNW), DiffRenderGAN bridges the gap between synthetic and real data, advancing the quantification and understanding of complex nanomaterial systems.

Large Language Models (LLMs) have demonstrated remarkable success across various NLP benchmarks. However, excelling in complex tasks that require nuanced reasoning and precise decision-making demands more than raw language proficiency--LLMs must reason, i.e., think logically, draw from past experiences, and synthesize information to reach conclusions and take action. To enhance reasoning abilities, approaches such as prompting and fine-tuning have been widely explored. While these methods have led to clear improvements in reasoning, their impact on LLM safety remains less understood. In this work, we investigate the interplay between reasoning and safety in LLMs. We highlight the latent safety risks that arise as reasoning capabilities improve, shedding light on previously overlooked vulnerabilities. At the same time, we explore how reasoning itself can be leveraged to enhance safety, uncovering potential mitigation strategies. By examining both the risks and opportunities in reasoning-driven LLM safety, our study provides valuable insights for developing models that are not only more capable but also more trustworthy in real-world deployments.

The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic and spectrometric data, referred to as Spectroscopy Machine Learning (SpectraML), remains relatively underexplored. Modern spectroscopic techniques (MS, NMR, IR, Raman, UV-Vis) generate an ever-growing volume of high-dimensional data, creating a pressing need for automated and intelligent analysis beyond traditional expert-based workflows. In this survey, we provide a unified review of SpectraML, systematically examining state-of-the-art approaches for both forward tasks (molecule-to-spectrum prediction) and inverse tasks (spectrum-to-molecule inference). We trace the historical evolution of ML in spectroscopy, from early pattern recognition to the latest foundation models capable of advanced reasoning, and offer a taxonomy of representative neural architectures, including graph-based and transformer-based methods. Addressing key challenges such as data quality, multimodal integration, and computational scalability, we highlight emerging directions such as synthetic data generation, large-scale pretraining, and few- or zero-shot learning. To foster reproducible research, we also release an open-source repository containing recent papers and their corresponding curated datasets (https://github.com/MINE-Lab-ND/SpectrumML_Survey_Papers). Our survey serves as a roadmap for researchers, guiding progress at the intersection of spectroscopy and AI.

While deep generative models~(DGMs) have demonstrated remarkable success in capturing complex data distributions, they consistently fail to learn constraints that encode domain knowledge and thus require constraint integration. Existing solutions to this challenge have primarily relied on heuristic methods and often ignore the underlying data distribution, harming the generative performance. In this work, we propose a probabilistically sound approach for enforcing the hard constraints into DGMs to generate constraint-compliant and realistic data. This is achieved by our proposed gradient estimators that allow the constrained distribution, the data distribution conditioned on constraints, to be differentiably learned. We carry out extensive experiments with various DGM model architectures over five image datasets and three scientific applications in which domain knowledge is governed by linear equality constraints. We validate that the standard DGMs almost surely generate data violating the constraints. Among all the constraint integration strategies, ours not only guarantees the satisfaction of constraints in generation but also archives superior generative performance than the other methods across every benchmark.