We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components and their mixtures, and (ii) exploring the chemical space for new molecular structures. We review current state-of-the-art molecular ML models and discuss research directions that promise further advancements. This includes ML methods, such as graph neural networks and transformers, which can be further advanced through the incorporation of physicochemical knowledge in a hybrid or physics-informed fashion. Then, we consider leveraging molecular ML at the chemical process scale, which is highly desirable yet rather unexplored. We discuss how molecular ML can be integrated into process design and optimization formulations, promising to accelerate the identification of novel molecules and processes. To this end, it will be essential to create molecule and process design benchmarks and practically validate proposed candidates, possibly in collaboration with the chemical industry.

Generative AI offers transformative potential for high-stakes domains such as healthcare and finance, yet privacy and regulatory barriers hinder the use of real-world data. To address this, differentially private synthetic data generation has emerged as a promising alternative. In this work, we introduce a unified benchmark to systematically evaluate the utility and fidelity of text datasets generated under formal Differential Privacy (DP) guarantees. Our benchmark addresses key challenges in domain-specific benchmarking, including choice of representative data and realistic privacy budgets, accounting for pre-training and a variety of evaluation metrics. We assess state-of-the-art privacy-preserving generation methods across five domain-specific datasets, revealing significant utility and fidelity degradation compared to real data, especially under strict privacy constraints. These findings underscore the limitations of current approaches, outline the need for advanced privacy-preserving data sharing methods and set a precedent regarding their evaluation in realistic scenarios.

Access to diverse perspectives is essential for understanding real-world events, yet most news retrieval systems prioritize textual relevance, leading to redundant results and limited viewpoint exposure. We propose NEWSCOPE, a two-stage framework for diverse news retrieval that enhances event coverage by explicitly modeling semantic variation at the sentence level. The first stage retrieves topically relevant content using dense retrieval, while the second stage applies sentence-level clustering and diversity-aware re-ranking to surface complementary information. To evaluate retrieval diversity, we introduce three interpretable metrics, namely Average Pairwise Distance, Positive Cluster Coverage, and Information Density Ratio, and construct two paragraph-level benchmarks: LocalNews and DSGlobal. Experiments show that NEWSCOPE consistently outperforms strong baselines, achieving significantly higher diversity without compromising relevance. Our results demonstrate the effectiveness of fine-grained, interpretable modeling in mitigating redundancy and promoting comprehensive event understanding. The data and code are available at https://github.com/tangyixuan/NEWSCOPE.

Anomaly detection in time series data is important for applications in finance, healthcare, sensor networks, and industrial monitoring. Traditional methods usually struggle with limited labeled data, high false-positive rates, and difficulty generalizing to novel anomaly types. To overcome these challenges, we propose a reinforcement learning-based framework that integrates dynamic reward shaping, Variational Autoencoder (VAE), and active learning, called DRTA. Our method uses an adaptive reward mechanism that balances exploration and exploitation by dynamically scaling the effect of VAE-based reconstruction error and classification rewards. This approach enables the agent to detect anomalies effectively in low-label systems while maintaining high precision and recall. Our experimental results on the Yahoo A1 and Yahoo A2 benchmark datasets demonstrate that the proposed method consistently outperforms state-of-the-art unsupervised and semi-supervised approaches. These findings show that our framework is a scalable and efficient solution for real-world anomaly detection tasks.

We introduce CMPhysBench, designed to assess the proficiency of Large Language Models (LLMs) in Condensed Matter Physics, as a novel Benchmark. CMPhysBench is composed of more than 520 graduate-level meticulously curated questions covering both representative subfields and foundational theoretical frameworks of condensed matter physics, such as magnetism, superconductivity, strongly correlated systems, etc. To ensure a deep understanding of the problem-solving process,we focus exclusively on calculation problems, requiring LLMs to independently generate comprehensive solutions. Meanwhile, leveraging tree-based representations of expressions, we introduce the Scalable Expression Edit Distance (SEED) score, which provides fine-grained (non-binary) partial credit and yields a more accurate assessment of similarity between prediction and ground-truth. Our results show that even the best models, Grok-4, reach only 36 average SEED score and 28% accuracy on CMPhysBench, underscoring a significant capability gap, especially for this practical and frontier domain relative to traditional physics. The code anddataset are publicly available at https://github.com/CMPhysBench/CMPhysBench.

The ability to paraphrase texts across different complexity levels is essential for creating accessible texts that can be tailored toward diverse reader groups. Thus, we introduce German4All, the first large-scale German dataset of aligned readability-controlled, paragraph-level paraphrases. It spans five readability levels and comprises over 25,000 samples. The dataset is automatically synthesized using GPT-4 and rigorously evaluated through both human and LLM-based judgments. Using German4All, we train an open-source, readability-controlled paraphrasing model that achieves state-of-the-art performance in German text simplification, enabling more nuanced and reader-specific adaptations. We opensource both the dataset and the model to encourage further research on multi-level paraphrasing

Large Language Models (LLMs) have demonstrated an impressive level of general knowledge. However, they often struggle in highly specialized and cost-sensitive domains such as drug discovery and rare disease research due to the lack of expert knowledge. In this paper, we propose a novel framework (PU-ADKA) designed to efficiently enhance domain-specific LLMs by actively engaging domain experts within a fixed budget. Unlike traditional fine-tuning approaches, PU-ADKA selectively identifies and queries the most appropriate expert from a team, taking into account each expert's availability, knowledge boundaries, and consultation costs. We train PU-ADKA using simulations on PubMed data and validate it through both controlled expert interactions and real-world deployment with a drug development team, demonstrating its effectiveness in enhancing LLM performance in specialized domains under strict budget constraints. In addition to outlining our methodological innovations and experimental results, we introduce a new benchmark dataset, CKAD, for cost-effective LLM domain knowledge acquisition to foster further research in this challenging area.

Recent advancements in Large Language Models (LLMs) have leveraged increased test-time computation to enhance reasoning capabilities, a strategy that, while effective, incurs significant latency and resource costs, limiting their applicability in real-world time-constrained or cost-sensitive scenarios. This paper introduces BudgetThinker, a novel framework designed to empower LLMs with budget-aware reasoning, enabling precise control over the length of their thought processes. We propose a methodology that periodically inserts special control tokens during inference to continuously inform the model of its remaining token budget. This approach is coupled with a comprehensive two-stage training pipeline, beginning with Supervised Fine-Tuning (SFT) to familiarize the model with budget constraints, followed by a curriculum-based Reinforcement Learning (RL) phase that utilizes a length-aware reward function to optimize for both accuracy and budget adherence. We demonstrate that BudgetThinker significantly surpasses strong baselines in maintaining performance across a variety of reasoning budgets on challenging mathematical benchmarks. Our method provides a scalable and effective solution for developing efficient and controllable LLM reasoning, making advanced models more practical for deployment in resource-constrained and real-time environments.

Brain tumors remain among the most lethal human diseases, where early detection and accurate classification are critical for effective diagnosis and treatment planning. Although deep learning-based computer-aided diagnostic (CADx) systems have shown remarkable progress. However, conventional convolutional neural networks (CNNs) and Transformers face persistent challenges, including high computational cost, sensitivity to minor contrast variations, structural heterogeneity, and texture inconsistencies in MRI data. Therefore, a novel hybrid framework, CE-RS-SBCIT, is introduced, integrating residual and spatial learning-based CNNs with transformer-driven modules. The proposed framework exploits local fine-grained and global contextual cues through four core innovations: (i) a smoothing and boundary-based CNN-integrated Transformer (SBCIT), (ii) tailored residual and spatial learning CNNs, (iii) a channel enhancement (CE) strategy, and (iv) a novel spatial attention mechanism. The developed SBCIT employs stem convolution and contextual interaction transformer blocks with systematic smoothing and boundary operations, enabling efficient global feature modeling. Moreover, Residual and spatial CNNs, enhanced by auxiliary transfer-learned feature maps, enrich the representation space, while the CE module amplifies discriminative channels and mitigates redundancy. Furthermore, the spatial attention mechanism selectively emphasizes subtle contrast and textural variations across tumor classes. Extensive evaluation on challenging MRI datasets from Kaggle and Figshare, encompassing glioma, meningioma, pituitary tumors, and healthy controls, demonstrates superior performance, achieving 98.30% accuracy, 98.08% sensitivity, 98.25% F1-score, and 98.43% precision.

Thematic investing, which aims to construct portfolios aligned with structural trends, remains a challenging endeavor due to overlapping sector boundaries and evolving market dynamics. A promising direction is to build semantic representations of investment themes from textual data. However, despite their power, general-purpose LLM embedding models are not well-suited to capture the nuanced characteristics of financial assets, since the semantic representation of investment assets may differ fundamentally from that of general financial text. To address this, we introduce THEME, a framework that fine-tunes embeddings using hierarchical contrastive learning. THEME aligns themes and their constituent stocks using their hierarchical relationship, and subsequently refines these embeddings by incorporating stock returns. This process yields representations effective for retrieving thematically aligned assets with strong return potential. Empirical results demonstrate that THEME excels in two key areas. For thematic asset retrieval, it significantly outperforms leading large language models. Furthermore, its constructed portfolios demonstrate compelling performance. By jointly modeling thematic relationships from text and market dynamics from returns, THEME generates stock embeddings specifically tailored for a wide range of practical investment applications.