Pre-trained large language models (LLMs) have been reliably integrated with visual input for multimodal tasks. We study gender bias in 22 popular open-source VLAs with respect to personality traits, skills, and occupations. Our results show that VLAs replicate human biases likely present in the data, such as real-world occupational imbalances. Similarly, they tend to attribute more skills and positive personality traits to women than to men, and we see a consistent tendency to associate negative personality traits with men. To eliminate the gender bias in these models, we find that finetuning-based debiasing methods achieve the best tradeoff between debiasing and retaining performance on downstream task. We argue for pre-deploying gender bias assessment in VLAs and motivate further development of debiasing strategies to ensure equitable societal outcomes. Rapid progress in large language models (LLMs) has sparked a wave of innovation fusing visual encoding modules with LLMs, which ...

The scrap-based electric arc furnace process is expected to capture a significant share of the steel market in the future due to its potential for reducing environmental impacts through steel recycling. However, managing impurities, particularly phosphorus, remains a challenge. This study aims to develop a machine learning model to estimate the steel phosphorus content at the end of the process based on input parameters. Data were collected over two years from a steel plant, focusing on the chemical composition and weight of the scrap, the volume of oxygen injected, and process duration. After preprocessing the data, several machine learning models were evaluated, with the artificial neural network (ANN) emerging as the most effective. The best ANN model included four hidden layers. The model was trained for 500 epochs with a batch size of 50. The best model achieves a mean square error (MSE) of 0.000016, a root-mean-square error (RMSE) of 0.0049998, a coefficient of determination (R2) of 99.96%, and a correlation coefficient (r) of 99.98%. Notably, the model achieved a 100% hit rate for predicting phosphorus content within +-0.001 wt% (+-10 ppm). These results demonstrate that the optimized ANN model offers accurate predictions for the steel final phosphorus content.

On-board processing of hyperspectral data with machine learning models would enable unprecedented amount of autonomy for a wide range of tasks, for example methane detection or mineral identification. This can enable early warning system and could allow new capabilities such as automated scheduling across constellations of satellites. Classical methods suffer from high false positive rates and previous deep learning models exhibit prohibitive computational requirements. We propose fast and accurate machine learning architectures which support end-to-end training with data of high spectral dimension without relying on hand-crafted products or spectral band compression preprocessing. We evaluate our models on two tasks related to hyperspectral data processing. With our proposed general architectures, we improve the F1 score of the previous methane detection state-of-the-art models by 27% on a newly created synthetic dataset and by 13% on the previously released large benchmark dataset. We also demonstrate that training models on the synthetic dataset improves performance of models finetuned on the dataset of real events by 6.9% in F1 score in contrast with training from scratch. On a newly created dataset for mineral identification, our models provide 3.5% improvement in the F1 score in contrast to the default versions of the models. With our proposed models we improve the inference speed by 85% in contrast to previous classical and deep learning approaches by removing the dependency on classically computed features. With our architecture, one capture from the EMIT sensor can be processed within 30 seconds on realistic proxy of the ION-SCV 004 satellite.

Advanced image segmentation and processing tools present an opportunity to study cell processes and their dynamics. However, image analysis is often routine and time-consuming. Nowadays, alternative data-driven approaches using deep learning are potentially offering automatized, accurate, and fast image analysis. In this paper, we extend the applications of Cellpose, a state-of-the-art cell segmentation framework, with feature extraction capabilities to assess morphological characteristics. We also introduce a dataset of DAPI and FITC stained cells to which our new method is applied.

Arkansas is sitting on a 150 billion'hidden treasure' trove of lithium that could meet the global demand for EV batteries by 2030. The US Geological Survey (USGS) found between five and 19 million tons of lithium in the Smackover Formation, which is nine times the amount needed to meet the ongoing electric vehicle demand in the US by the end of the decade. The metal is a necessary component for batteries used in EVs and can be extracted from the brine wastewater from the same mines that produce oil and gas. 'Lithium is a critical mineral for the energy transition, and the potential for increased U.S. production to replace imports has implications for employment, manufacturing and supply-chain resilience,' USGS Director David Applegate said. 'This study illustrates the value of science in addressing economically important issues.'

The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility when processing micrographs containing diversified atomic configurations. Herein, inspired by the similarity between the atomic structures and graphs, we describe a few-shot learning framework based on an equivariant graph neural network (EGNN) to analyze a library of atomic structures (e.g., vacancies, phases, grain boundaries, doping, etc.), showing significantly promoted robustness and three orders of magnitude reduced computing parameters compared to the image-driven DL models, which is especially evident for those aggregated vacancy lines with flexible lattice distortion. Besides, the intuitiveness of graphs enables quantitative and straightforward extraction of the atomic-scale structural features in batches, thus statistically unveiling the self-assembly dynamics of vacancy lines under electron beam irradiation. A versatile model toolkit is established by integrating EGNN sub-models for single structure recognition to process images involving varied configurations in the form of a task chain, leading to the discovery of novel doping configurations with superior electrocatalytic properties for hydrogen evolution reactions. This work provides a powerful tool to explore structure diversity in a fast, accurate, and intelligent manner.

Question Answering (QA) systems face challenges in handling complex questions that require multi-domain knowledge synthesis. The naive RAG models, although effective in information retrieval, struggle with complex questions that require comprehensive and in-depth answers. The pioneering task is defined as explanatory answer generation, which entails handling identified challenges such as the requirement for comprehensive information and logical coherence within the generated context. To address these issues, we refer to systematic thinking theory and propose SynthRAG, an innovative framework designed to enhance QA performance. SynthRAG improves on conventional models by employing adaptive outlines for dynamic content structuring, generating systematic information to ensure detailed coverage, and producing customized answers tailored to specific user inquiries. This structured approach guarantees logical coherence and thorough integration of information, yielding responses that are both insightful and methodically organized. Empirical evaluations underscore SynthRAG's effectiveness, demonstrating its superiority in handling complex questions, overcoming the limitations of naive RAG models, and significantly improving answer quality and depth. Furthermore, an online deployment on the Zhihu platform revealed that SynthRAG's answers achieved notable user engagement, with each response averaging 5.73 upvotes and surpassing the performance of 79.8% of human contributors, highlighting the practical relevance and impact of the proposed framework. Our code is available at https://github.com/czy1999/SynthRAG .

With the extensive deployment of Large Language Models (LLMs), ensuring their safety has become increasingly critical. However, existing defense methods often struggle with two key issues: (i) inadequate defense capabilities, particularly in domain-specific scenarios like chemistry, where a lack of specialized knowledge can lead to the generation of harmful responses to malicious queries. (ii) over-defensiveness, which compromises the general utility and responsiveness of LLMs. To mitigate these issues, we introduce a multi-agents-based defense framework, Guide for Defense (G4D), which leverages accurate external information to provide an unbiased summary of user intentions and analytically grounded safety response guidance. Extensive experiments on popular jailbreak attacks and benign datasets show that our G4D can enhance LLM's robustness against jailbreak attacks on general and domain-specific scenarios without compromising the model's general functionality.

The rise of Large Language Models (LLMs) has accentuated the need for diverse, high-quality pre-training data. Synthetic data emerges as a viable solution to the challenges of data scarcity and inaccessibility. While previous literature has focused predominantly on the quality and quantity of real data, our work enables the measurement of diversity in synthetic data and explores its impact on LLM performance. We study the downstream effects of synthetic data diversity during both the pre-training and fine-tuning stages by introducing a new diversity metric, \textit{LLM cluster-agent}, designed to evaluate the diversity of synthetic datasets. Through a series of controlled experiments with models of 350M and 1.4B parameters, we demonstrate that the proposed cluster-based LLM scoring of diversity correlates positively with both pre-training and supervised fine-tuning performance. Our findings also reveal that synthetic data diversity in pre-training affects supervised fine-tuning more significantly than pre-training itself, even for smaller models. We hope this study advances our understanding of the optimal use of synthetic data in LLM training and opens new avenues for efficient data generation processes.

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast de novo co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.