In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.

Climate change and global warming have been trending topics worldwide since the Eco-92 conference. However, little progress has been made in reducing greenhouse gases (GHGs). The problems and challenges related to emissions are complex and require a concerted and comprehensive effort to address them. Emissions reporting is a critical component of GHG reduction policy and is therefore the focus of this work. The main goal of this work is two-fold: (i) to propose an emission reporting evaluation model to leverage emissions reporting overall quality and (ii) to use artificial intelligence (AI) to support the initiatives that improve emissions reporting. Thus, this work presents an Emissions Reporting Maturity Model (ERMM) for examining, clustering, and analysing data from emissions reporting initiatives to help the cities to deal with climate change and global warming challenges. The Performance Indicator Development Process (PIDP) proposed in this work provides ways to leverage the quality of the available data necessary for the execution of the evaluations identified by the ERMM. Hence, the PIDP supports the preparation of the data from emissions-related databases, the classification of the data according to similarities highlighted by different clustering techniques, and the identification of performance indicator candidates, which are strengthened by a qualitative analysis of selected data samples. Thus, the main goal of ERRM is to evaluate and classify the cities regarding the emission reporting processes, pointing out the drawbacks and challenges faced by other cities from different contexts, and at the end to help them to leverage the underlying emissions-related processes and emissions mitigation initiatives.

Convolutional neural network (CNN) inference using fully homomorphic encryption (FHE) is a promising private inference (PI) solution due to the capability of FHE that enables offloading the whole computation process to the server while protecting the privacy of sensitive user data. Prior FHE-based CNN (HCNN) work has demonstrated the feasibility of constructing deep neural network architectures such as ResNet using FHE. Despite these advancements, HCNN still faces significant challenges in practicality due to the high computational and memory overhead. To overcome these limitations, we present HyPHEN, a deep HCNN construction that incorporates novel convolution algorithms (RAConv and CAConv), data packing methods (2D gap packing and PRCR scheme), and optimization techniques tailored to HCNN construction. Such enhancements enable HyPHEN to substantially reduce the memory footprint and the number of expensive homomorphic operations, such as ciphertext rotation and bootstrapping. As a result, HyPHEN brings the latency of HCNN CIFAR-10 inference down to a practical level at 1.4 seconds (ResNet-20) and demonstrates HCNN ImageNet inference for the first time at 14.7 seconds (ResNet-18).

Artificial intelligence (AI) is being ubiquitously adopted to automate processes in science and industry. However, due to its often intricate and opaque nature, AI has been shown to possess inherent vulnerabilities which can be maliciously exploited with adversarial AI, potentially putting AI users and developers at both cyber and physical risk. In addition, there is insufficient comprehension of the real-world effects of adversarial AI and an inadequacy of AI security examinations; therefore, the growing threat landscape is unknown for many AI solutions. To mitigate this issue, we propose one of the first red team frameworks for evaluating the AI security of maritime autonomous systems. The framework provides operators with a proactive (secure by design) and reactive (post-deployment evaluation) response to securing AI technology today and in the future. This framework is a multi-part checklist, which can be tailored to different systems and requirements. We demonstrate this framework to be highly effective for a red team to use to uncover numerous vulnerabilities within a real-world maritime autonomous systems AI, ranging from poisoning to adversarial patch attacks. The lessons learned from systematic AI red teaming can help prevent MAS-related catastrophic events in a world with increasing uptake and reliance on mission-critical AI.

The fields of AI current lacks methods to quantitatively assess and potentially alter the moral values inherent in the output of large language models (LLMs). However, decades of social science research has developed and refined widely-accepted moral value surveys, such as the World Values Survey (WVS), eliciting value judgments from direct questions in various geographies. We have turned those questions into value statements and use NLP to compute to how well popular LLMs are aligned with moral values for various demographics and cultures. While the WVS is accepted as an explicit assessment of values, we lack methods for assessing implicit moral and cultural values in media, e.g., encountered in social media, political rhetoric, narratives, and generated by AI systems such as LLMs that are increasingly present in our daily lives. As we consume online content and utilize LLM outputs, we might ask, which moral values are being implicitly promoted or undercut, or -- in the case of LLMs -- if they are intending to represent a cultural identity, are they doing so consistently? In this paper we utilize a Recognizing Value Resonance (RVR) NLP model to identify WVS values that resonate and conflict with a given passage of output text. We apply RVR to the text generated by LLMs to characterize implicit moral values, allowing us to quantify the moral/cultural distance between LLMs and various demographics that have been surveyed using the WVS. In line with other work we find that LLMs exhibit several Western-centric value biases; they overestimate how conservative people in non-Western countries are, they are less accurate in representing gender for non-Western countries, and portray older populations as having more traditional values. Our results highlight value misalignment and age groups, and a need for social science informed technological solutions addressing value plurality in LLMs.

The age of social media is rife with memes. Understanding and detecting harmful memes pose a significant challenge due to their implicit meaning that is not explicitly conveyed through the surface text and image. However, existing harmful meme detection approaches only recognize superficial harm-indicative signals in an end-to-end classification manner but ignore in-depth cognition of the meme text and image. In this paper, we attempt to detect harmful memes based on advanced reasoning over the interplay of multimodal information in memes. Inspired by the success of Large Language Models (LLMs) on complex reasoning, we first conduct abductive reasoning with LLMs. Then we propose a novel generative framework to learn reasonable thoughts from LLMs for better multimodal fusion and lightweight fine-tuning, which consists of two training stages: 1) Distill multimodal reasoning knowledge from LLMs; and 2) Fine-tune the generative framework to infer harmfulness. Extensive experiments conducted on three meme datasets demonstrate that our proposed approach achieves superior performance than state-of-the-art methods on the harmful meme detection task.

In today's technologically driven world, the spread of fake news, particularly during crucial events such as elections, presents an increasing challenge to the integrity of information. To address this challenge, we introduce FakeWatch ElectionShield, an innovative framework carefully designed to detect fake news. We have created a novel dataset of North American election-related news articles through a blend of advanced language models (LMs) and thorough human verification, for precision and relevance. We propose a model hub of LMs for identifying fake news. Our goal is to provide the research community with adaptable and accurate classification models in recognizing the dynamic nature of misinformation. Extensive evaluation of fake news classifiers on our dataset and a benchmark dataset shows our that while state-of-the-art LMs slightly outperform the traditional ML models, classical models are still competitive with their balance of accuracy, explainability, and computational efficiency. This research sets the foundation for future studies to address misinformation related to elections.

Direct numerical simulations (DNS) are accurate but computationally expensive for predicting materials evolution across timescales, due to the complexity of the underlying evolution equations, the nature of multiscale spatio-temporal interactions, and the need to reach long-time integration. We develop a new method that blends numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism that enables accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this framework on simulations of microstructure evolution during physical vapor deposition modeled via the phase-field method. Such simulations exhibit high spatial gradients due to the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with up to 16.5$\times$ speed-up compared to DNS. This methodology is generalizable to a broad range of evolutionary models, from solid mechanics, to fluid dynamics, geophysics, climate, and more.

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing challenge in the field of material science. This work introduces ChargE3Net, an E(3)-equivariant graph neural network for predicting electron density in atomic systems. ChargE3Net achieves equivariance through the use of higher-order tensor representations, and directly predicts the charge density at any arbitrary point in the system. We show that our method achieves greater performance than prior work on large and diverse sets of molecules and materials, and scales to larger systems than what is feasible to compute with DFT. Using predicted electron densities as an initialization, we show that fewer self-consistent iterations are required to converge DFT over the default initialization. In addition, we show that non-self-consistent calculations using the predicted electron densities can predict electronic and thermodynamic properties of materials at near-DFT accuracy.

Data Science research is undergoing a revolution fueled by the transformative power of technology, the Internet, and an ever-increasing computational capacity. The rate at which sophisticated algorithms can be developed is unprecedented, yet they remain outpaced by the massive amounts of data that are increasingly available to researchers. Here we argue for the need to creatively leverage the scientific research and algorithm development community as an axis of robust innovation. Engaging these communities in the scientific discovery enterprise by critical assessments, community experiments, and/or crowdsourcing will multiply oppor-DREAM Challenges e-mail: gustavo.stolo@gmail.com Coordinated community engagement in the analysis of highly complex and massive data has emerged as one approach to find robust methodologies that best address these challenges. When community engagement is done in the form of competitions -- also known as challenges -- the validation of the analytical methodology is inherently addressed, establishing performance benchmarks. Finally, challenges foster open innovation across multiple disciplines to create communities that collaborate directly or indirectly to address significant scientific gaps. Together, participants can solve important problems as varied as health research, climate change, and social equity. Ultimately, challenges can catalyze and accelerate the synthesis of complex data into knowledge or actionable information, and should be viewed a powerful tool to make lasting social and research contributions. The idea of leveraging a community of experts and non-experts to solve a scientific problem has been around for hundreds of years. One early example is the 1714 British Board of Longitude Prize, which was to be awarded to the person who could solve arguably the most important technological problem of the time: to determine a ship's longitude at sea [2]. After eluding many established scientists of the time, the prize was awarded to John Harrison for his invention of the marine chronometer.