Ptychography is an advanced computational imaging technique in X-ray and electron microscopy. It has been widely adopted across scientific research fields, including physics, chemistry, biology, and materials science, as well as in industrial applications such as semiconductor characterization. In practice, obtaining high-quality ptychographic images requires simultaneous optimization of numerous experimental and algorithmic parameters. Traditionally, parameter selection often relies on trial and error, leading to low-throughput workflows and potential human bias. In this work, we develop the "Ptychographic Experiment and Analysis Robot" (PEAR), a framework that leverages large language models (LLMs) to automate data analysis in ptychography. To ensure high robustness and accuracy, PEAR employs multiple LLM agents for tasks including knowledge retrieval, code generation, parameter recommendation, and image reasoning. Our study demonstrates that PEAR's multi-agent design significantly improves the workflow success rate, even with smaller open-weight models such as LLaMA 3.1 8B. PEAR also supports various automation levels and is designed to work with customized local knowledge bases, ensuring flexibility and adaptability across different research environments.

The advancement of large language models (LLMs) has led to a greater challenge of having a rigorous and systematic evaluation of complex tasks performed, especially in enterprise applications. Therefore, LLMs need to be able to benchmark enterprise datasets for various tasks. This work presents a systematic exploration of benchmarking strategies tailored to LLM evaluation, focusing on the utilization of domain-specific datasets and consisting of a variety of NLP tasks. The proposed evaluation framework encompasses 25 publicly available datasets from diverse enterprise domains like financial services, legal, cyber security, and climate and sustainability. The diverse performance of 13 models across different enterprise tasks highlights the importance of selecting the right model based on the specific requirements of each task. Code and prompts are available on GitHub.

Sonar image synthesis is crucial for advancing applications in underwater exploration, marine biology, and defence. Traditional methods often rely on extensive and costly data collection using sonar sensors, jeopardizing data quality and diversity. To overcome these limitations, this study proposes a new sonar image synthesis framework, Synth-SONAR leveraging diffusion models and GPT prompting. The key novelties of Synth-SONAR are threefold: First, by integrating Generative AI-based style injection techniques along with publicly available real/simulated data, thereby producing one of the largest sonar data corpus for sonar research. Second, a dual text-conditioning sonar diffusion model hierarchy synthesizes coarse and fine-grained sonar images with enhanced quality and diversity. Third, high-level (coarse) and low-level (detailed) text-based sonar generation methods leverage advanced semantic information available in visual language models (VLMs) and GPT-prompting. During inference, the method generates diverse and realistic sonar images from textual prompts, bridging the gap between textual descriptions and sonar image generation. This marks the application of GPT-prompting in sonar imagery for the first time, to the best of our knowledge. Synth-SONAR achieves state-of-the-art results in producing high-quality synthetic sonar datasets, significantly enhancing their diversity and realism.

Spatiotemporal data faces many analogous challenges to natural language text including the ordering of locations (words) in a sequence, long range dependencies between locations, and locations having multiple meanings. In this work, we propose a novel model for representing high dimensional spatiotemporal trajectories as sequences of discrete locations and encoding them with a Transformer-based neural network architecture. Similar to language models, our Sequence Transformer for Agent Representation Encodings (STARE) model can learn representations and structure in trajectory data through both supervisory tasks (e.g., classification), and self-supervisory tasks (e.g., masked modelling). We present experimental results on various synthetic and real trajectory datasets and show that our proposed model can learn meaningful encodings that are useful for many downstream tasks including discriminating between labels and indicating similarity between locations. Using these encodings, we also learn relationships between agents and locations present in spatiotemporal data.

This paper studies the vulnerabilities of transformer-based Large Language Models (LLMs) to jailbreaking attacks, focusing specifically on the optimization-based Greedy Coordinate Gradient (GCG) strategy. We first observe a positive correlation between the effectiveness of attacks and the internal behaviors of the models. For instance, attacks tend to be less effective when models pay more attention to system prompts designed to ensure LLM safety alignment. Building on this discovery, we introduce an enhanced method that manipulates models' attention scores to facilitate LLM jailbreaking, which we term AttnGCG. Empirically, AttnGCG shows consistent improvements in attack efficacy across diverse LLMs, achieving an average increase of ~7% in the Llama-2 series and ~10% in the Gemma series. Our strategy also demonstrates robust attack transferability against both unseen harmful goals and black-box LLMs like GPT-3.5 and GPT-4. Moreover, we note our attention-score visualization is more interpretable, allowing us to gain better insights into how our targeted attention manipulation facilitates more effective jailbreaking. We release the code at https://github.com/UCSC-VLAA/AttnGCG-attack.

Predicting potential outcomes of interventions from observational data is crucial for decision-making in medicine, but the task is challenging due to the fundamental problem of causal inference. Existing methods are largely limited to point estimates of potential outcomes with no uncertain quantification; thus, the full information about the distributions of potential outcomes is typically ignored. In this paper, we propose a novel causal diffusion model called DiffPO, which is carefully designed for reliable inferences in medicine by learning the distribution of potential outcomes. In our DiffPO, we leverage a tailored conditional denoising diffusion model to learn complex distributions, where we address the selection bias through a novel orthogonal diffusion loss. Another strength of our DiffPO method is that it is highly flexible (e.g., it can also be used to estimate different causal quantities such as CATE). Across a wide range of experiments, we show that our method achieves state-of-the-art performance.

Explainable Artificial Intelligence (XAI) has emerged as a critical area of research to unravel the opaque inner logic of (deep) machine learning models. Among the various XAI techniques proposed in the literature, counterfactual explanations stand out as one of the most promising approaches. However, these ``what-if'' explanations are frequently complex and technical, making them difficult for non-experts to understand and, more broadly, challenging for humans to interpret. To bridge this gap, in this work, we exploit the power of open-source Large Language Models to generate natural language explanations when prompted with valid counterfactual instances produced by state-of-the-art explainers for graph-based models. Experiments across several graph datasets and counterfactual explainers show that our approach effectively produces accurate natural language representations of counterfactual instances, as demonstrated by key performance metrics.

Graph neural networks (GNNs) have emerged as one of the most effective ML techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using datasets that contain high-dimensional, asymmetrically co-occurrent drug effects as targets with complex correlations between them. Training individual learning models for each drug effect and incorporating every prediction result for a wide spectrum of drug effects are impractical. Therefore, an opportunity exists to address this challenge as multitarget prediction problems and predict all drug effects at a time. We developed standard and hybrid GNNs to perform two separate tasks: multiregression for continuous values and multilabel classification for categorical values contained in our datasets. Because multilabel classification makes the target data even more sparse and introduces asymmetric label co-occurrence, learning these models becomes difficult and heavily impacts the GNN's performance. To address these challenges, we propose a new data oversampling technique to improve multilabel classification performances on all the given imbalanced molecular graph datasets. Using the technique, we improve the data imbalance ratio of the drug effects while protecting the datasets' integrity. Finally, we evaluate the multilabel classification performance of the best-performing hybrid GNN model on all the oversampled datasets obtained from the proposed oversampling technique. In all the evaluation metrics (i.e., precision, recall, and F1 score), this model significantly outperforms other ML models, including GNN models when they are trained on the original datasets or oversampled datasets with MLSMOTE, which is a well-known oversampling technique.

The need for autonomous and adaptive defense mechanisms has become paramount in the rapidly evolving landscape of cyber threats. Multi-Agent Deep Reinforcement Learning (MADRL) presents a promising approach to enhancing the efficacy and resilience of autonomous cyber operations. This paper explores the application of Multi-Agent Actor-Critic algorithms which provides a general form in Multi-Agent learning to cyber defense, leveraging the collaborative interactions among multiple agents to detect, mitigate, and respond to cyber threats. We demonstrate each agent is able to learn quickly and counter act on the threats autonomously using MADRL in simulated cyber-attack scenarios. The results indicate that MADRL can significantly enhance the capability of autonomous cyber defense systems, paving the way for more intelligent cybersecurity strategies. This study contributes to the growing body of knowledge on leveraging artificial intelligence for cybersecurity and sheds light for future research and development in autonomous cyber operations.

Continual Event Detection (CED) poses a formidable challenge due to the catastrophic forgetting phenomenon, where learning new tasks (with new coming event types) hampers performance on previous ones. In this paper, we introduce a novel approach, Lifelong Event Detection via Optimal Transport (LEDOT), that leverages optimal transport principles to align the optimization of our classification module with the intrinsic nature of each class, as defined by their pre-trained language modeling. Our method integrates replay sets, prototype latent representations, and an innovative Optimal Transport component. Extensive experiments on MAVEN and ACE datasets demonstrate LEDOT's superior performance, consistently outperforming state-of-the-art baselines. The results underscore LEDOT as a pioneering solution in continual event detection, offering a more effective and nuanced approach to addressing catastrophic forgetting in evolving environments.