Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative Chemistry oriented benchmark comprising 350 computational chemistry problems across 7 chemistry subfields, which contains analytical chemistry, bio/organic chemistry, general chemistry, inorganic chemistry, physical chemistry, polymer chemistry and quantum chemistry. To systematically evaluate the mathematical reasoning abilities of large language models (LLMs), they are categorized into three tiers: easy, medium, and difficult. Each problem, rooted in realistic chemical scenarios, is structured to prevent heuristic shortcuts and demand explicit numerical reasoning. QCBench enables fine-grained diagnosis of computational weaknesses, reveals model-specific limitations across difficulty levels, and lays the groundwork for future improvements such as domain-adaptive fine-tuning or multi-modal integration. Evaluations on 24 LLMs demonstrate a consistent performance degradation with increasing task complexity, highlighting the current gap between language fluency and scientific computation accuracy. Code for QCBench is available at https://github.com/jiaqingxie/QCBench.

The demand for Large Language Models (LLMs) at multiple scales, capable of sophisticated and sound mathematical reasoning, continues to grow. However, the development of performant mathematical LLMs is often bottlenecked by the scarcity of useful training data containing problems with significant complexity. We introduce \textbf{SAND-Math} (\textbf{S}ynthetic \textbf{A}ugmented \textbf{N}ovel and \textbf{D}ifficult Mathematics problems and solutions), a pipeline that addresses this by first synthesizing high-quality problems from scratch and then systematically elevating their complexity via a our newly proposed \textbf{Difficulty Hiking} step. We demonstrate the effectiveness of our approach through two key findings: \textbf{(1)} Augmenting a strong post-training baseline with a small 500-sample SAND-Math dataset significantly boosts performance, outperforming the next-best synthetic dataset by $\uparrow$ 17.85 absolute points on AIME25 benchmark. \textbf{(2)} In a dedicated ablation study, we show the effectiveness of our Difficulty Hiking process in increasing average problem difficulty from 5.02 to 5.98. This step consequently lifts AIME25 results from 46.38\% to 49.23\%. The full generation pipeline, final dataset, and a fine-tuned model form a practical and scalable toolkit for building capable and efficient mathematical reasoning LLMs.

Reliable medical image classification requires accurate predictions and well-calibrated uncertainty estimates, especially in high-stakes clinical settings. This work presents MedSymmFlow, a generative-discriminative hybrid model built on Symmetrical Flow Matching, designed to unify classification, generation, and uncertainty quantification in medical imaging. MedSymmFlow leverages a latent-space formulation that scales to high-resolution inputs and introduces a semantic mask conditioning mechanism to enhance diagnostic relevance. Unlike standard discriminative models, it naturally estimates uncertainty through its generative sampling process. The model is evaluated on four MedMNIST datasets, covering a range of modalities and pathologies. The results show that MedSymmFlow matches or exceeds the performance of established baselines in classification accuracy and AUC, while also delivering reliable uncertainty estimates validated by performance improvements under selective prediction. The code is available at github.com/caetas/MedSymmFlow.

Predicting future motion trajectories is a critical capability across domains such as robotics, autonomous systems, and human activity forecasting, enabling safer and more intelligent decision-making. This paper proposes a novel, efficient, and lightweight approach for robot action prediction, offering significantly reduced computational cost and inference latency compared to conventional video prediction models. Importantly, it pioneers the adaptation of the InstructPix2Pix model for forecasting future visual frames in robotic tasks, extending its utility beyond static image editing. We implement a deep learning-based visual prediction framework that forecasts what a robot will observe 100 frames (10 seconds) into the future, given a current image and a textual instruction. We repurpose and fine-tune the InstructPix2Pix model to accept both visual and textual inputs, enabling multimodal future frame prediction. Experiments on the RoboTWin dataset (generated based on real-world scenarios) demonstrate that our method achieves superior SSIM and PSNR compared to state-of-the-art baselines in robot action prediction tasks. Unlike conventional video prediction models that require multiple input frames, heavy computation, and slow inference latency, our approach only needs a single image and a text prompt as input. This lightweight design enables faster inference, reduced GPU demands, and flexible multimodal control, particularly valuable for applications like robotics and sports motion trajectory analytics, where motion trajectory precision is prioritized over visual fidelity.

Policy as Code (PaC) is a paradigm that encodes security and compliance policies into machine-readable formats, enabling automated enforcement in Infrastructure as Code (IaC) environments. However, its adoption is hindered by the complexity of policy languages and the risk of misconfigurations. In this work, we present ARPaCCino, an agentic system that combines Large Language Models (LLMs), Retrieval-Augmented-Generation (RAG), and tool-based validation to automate the generation and verification of PaC rules. Given natural language descriptions of the desired policies, ARPaCCino generates formal Rego rules, assesses IaC compliance, and iteratively refines the IaC configurations to ensure conformance. Thanks to its modular agentic architecture and integration with external tools and knowledge bases, ARPaCCino supports policy validation across a wide range of technologies, including niche or emerging IaC frameworks. Experimental evaluation involving a Terraform-based case study demonstrates ARPaCCino's effectiveness in generating syntactically and semantically correct policies, identifying non-compliant infrastructures, and applying corrective modifications, even when using smaller, open-weight LLMs. Our results highlight the potential of agentic RAG architectures to enhance the automation, reliability, and accessibility of PaC workflows.

Transformers have revolutionized nucleotide sequence analysis, yet capturing long-range dependencies remains challenging. Recent studies show that autoregressive transformers often exhibit Markovian behavior by relying on fixed-length context windows for next-token prediction. However, standard self-attention mechanisms are computationally inefficient for long sequences due to their quadratic complexity and do not explicitly enforce global transition consistency. We introduce CARMANIA (Context-Aware Regularization with Markovian Integration for Attention-Based Nucleotide Analysis), a self-supervised pretraining framework that augments next-token (NT) prediction with a transition-matrix (TM) loss. The TM loss aligns predicted token transitions with empirically derived n-gram statistics from each input sequence, encouraging the model to capture higher-order dependencies beyond local context. This integration enables CARMANIA to learn organism-specific sequence structures that reflect both evolutionary constraints and functional organization. We evaluate CARMANIA across diverse genomic tasks, including regulatory element prediction, functional gene classification, taxonomic inference, antimicrobial resistance detection, and biosynthetic gene cluster classification. CARMANIA outperforms the previous best long-context model by at least 7 percent, matches state-of-the-art on shorter sequences (exceeding prior results on 20 out of 40 tasks while running approximately 2.5 times faster), and shows particularly strong improvements on enhancer and housekeeping gene classification tasks, including up to a 34 percent absolute gain in Matthews correlation coefficient (MCC) for enhancer prediction. The TM loss boosts accuracy in 33 of 40 tasks, especially where local motifs or regulatory patterns drive prediction.

AI research agents are demonstrating great potential to accelerate scientific progress by automating the design, implementation, and training of machine learning models. We focus on methods for improving agents' performance on MLE-bench, a challenging benchmark where agents compete in Kaggle competitions to solve real-world machine learning problems. We formalize AI research agents as search policies that navigate a space of candidate solutions, iteratively modifying them using operators. By designing and systematically varying different operator sets and search policies (Greedy, MCTS, Evolutionary), we show that their interplay is critical for achieving high performance. Our best pairing of search strategy and operator set achieves a state-of-the-art result on MLE-bench lite, increasing the success rate of achieving a Kaggle medal from 39.6% to 47.7%. Our investigation underscores the importance of jointly considering the search strategy, operator design, and evaluation methodology in advancing automated machine learning.

As a computer vision task, automatic object segmentation remains challenging in specialized image domains without massive labeled data, such as synthetic aperture sonar images, remote sensing, biomedical imaging, etc. In any domain, obtaining pixel-wise segmentation masks is expensive. In this work, we propose a method for training a masking network to perform binary object segmentation using weak supervision in the form of image-wise presence or absence of an object of interest, which provides less information but may be obtained more quickly from manual or automatic labeling. A key step in our method is that the segmented objects can be placed into background-only images to create realistic images of the objects with counterfactual backgrounds. To create a contrast between the original and counterfactual background images, we propose to first cluster the background-only images and then, during learning, create counterfactual images that blend objects segmented from their original source backgrounds to backgrounds chosen from a targeted cluster. One term in the training loss is the divergence between these counterfactual images and the real object images with backgrounds of the target cluster. The other term is a supervised loss for background-only images. While an adversarial critic could provide the divergence, we use sample-based divergences. We conduct experiments on side-scan and synthetic aperture sonar in which our approach succeeds compared to previous unsupervised segmentation baselines that were only tested on natural images. Furthermore, to show generality we extend our experiments to natural images, obtaining reasonable performance with our method that avoids pretrained networks, generative networks, and adversarial critics. The code for this work can be found at \href{GitHub}{https://github.com/bakerhassan/WSOS}.

The use of large language models (LLMs) is becoming common in political science and digital media research. While LLMs have demonstrated ability in labelling tasks, their effectiveness to classify Political Content (PC) from URLs remains underexplored. This article evaluates whether LLMs can accurately distinguish PC from non-PC using both the text and the URLs of news articles across five countries (France, Germany, Spain, the UK, and the US) and their different languages. Using cutting-edge models, we benchmark their performance against human-coded data to assess whether URL-level analysis can approximate full-text analysis. Our findings show that URLs embed relevant information and can serve as a scalable, cost-effective alternative to discern PC. However, we also uncover systematic biases: LLMs seem to overclassify centrist news as political, leading to false positives that may distort further analyses. We conclude by outlining methodological recommendations on the use of LLMs in political science research.

This study investigates zero-shot forecasting capabilities of Time Series Foundation Models (TSFMs) for macroeconomic indicators. We apply TSFMs to forecasting economic indicators under univariate conditions, bypassing the need for train bespoke econometric models using and extensive training datasets. Our experiments were conducted on a case study dataset, without additional customisation. We rigorously back-tested three state-of-the-art TSFMs (Chronos, TimeGPT and Moirai) under data-scarce conditions and structural breaks. Our results demonstrate that appropriately engineered TSFMs can internalise rich economic dynamics, accommodate regime shifts, and deliver well-behaved uncertainty estimates out of the box, while matching state-of-the-art multivariate models on this domain. Our findings suggest that, without any fine-tuning, TSFMs can match or exceed classical models during stable economic conditions. However, they are vulnerable to degradation in performances during periods of rapid shocks. The findings offer guidance to practitioners on when zero-shot deployments are viable for macroeconomic monitoring and strategic planning.