Graph Learning for Parameter Prediction of Quantum Approximate Optimization Algorithm

In recent years, quantum computing has emerged as a transformative force in the field of combinatorial optimization, offering novel approaches to tackling complex problems that have long challenged classical computational methods. Among these, the Quantum Approximate Optimization Algorithm (QAOA) stands out for its potential to efficiently solve the Max-Cut problem, a quintessential example of combinatorial optimization. However, practical application faces challenges due to current limitations on quantum computational resource. Our work optimizes QAOA initialization, using Graph Neural Networks (GNN) as a warm-start technique. This sacrifices affordable computational resource on classical computer to reduce quantum computational resource overhead, enhancing QAOA's effectiveness. Experiments with various GNN architectures demonstrate the adaptability and stability of our framework, highlighting the synergy between quantum algorithms and machine learning. Our findings show GNN's potential in improving QAOA performance, opening new avenues for hybrid quantum-classical approaches in quantum computing and contributing to practical applications.

Enhancing Generalization in Medical Visual Question Answering Tasks via Gradient-Guided Model Perturbation

Leveraging pre-trained visual language models has become a widely adopted approach for improving performance in downstream visual question answering (VQA) applications. However, in the specialized field of medical VQA, the scarcity of available data poses a significant barrier to achieving reliable model generalization. Numerous methods have been proposed to enhance model generalization, addressing the issue from data-centric and model-centric perspectives. Data augmentation techniques are commonly employed to enrich the dataset, while various regularization approaches aim to prevent model overfitting, especially when training on limited data samples. In this paper, we introduce a method that incorporates gradient-guided parameter perturbations to the visual encoder of the multimodality model during both pre-training and fine-tuning phases, to improve model generalization for downstream medical VQA tasks. The small perturbation is adaptively generated by aligning with the direction of the moving average gradient in the optimization landscape, which is opposite to the directions of the optimizer's historical updates. It is subsequently injected into the model's visual encoder. The results show that, even with a significantly smaller pre-training image caption dataset, our approach achieves competitive outcomes on both VQA-RAD and SLAKE datasets.

SceMQA: A Scientific College Entrance Level Multimodal Question Answering Benchmark

The paper introduces SceMQA, a novel benchmark for scientific multimodal question answering at the college entrance level. It addresses a critical educational phase often overlooked in existing benchmarks, spanning high school to pre-college levels. SceMQA focuses on core science subjects including Mathematics, Physics, Chemistry, and Biology. It features a blend of multiple-choice and free-response formats, ensuring a comprehensive evaluation of AI models' abilities. Additionally, our benchmark provides specific knowledge points for each problem and detailed explanations for each answer. SceMQA also uniquely presents problems with identical contexts but varied questions to facilitate a more thorough and accurate assessment of reasoning capabilities. In the experiment, we evaluate both open-source and close-source state-of-the-art Multimodal Large Language Models (MLLMs), across various experimental settings. The results show that further research and development are needed in developing more capable MLLM, as highlighted by only 50% to 60% accuracy achieved by the strongest models. Our benchmark and analysis will be available at https://scemqa.github.io/

Inverse Molecular Design with Multi-Conditional Diffusion Guidance

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecule generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We introduce multi-conditional diffusion guidance. The proposed Transformer-based denoising model has a condition encoder that learns the representations of numerical and categorical conditions. The denoising model, consisting of a structure encoder-decoder, is trained for denoising under the representation of conditions. The diffusion process becomes graph-dependent to accurately estimate graph-related noise in molecules, unlike the previous models that focus solely on the marginal distributions of atoms or bonds. We extensively validate our model for multi-conditional polymer and small molecule generation. Results demonstrate our superiority across metrics from distribution learning to condition control for molecular properties. An inverse polymer design task for gas separation with feedback from domain experts further demonstrates its practical utility.

PeFoMed: Parameter Efficient Fine-tuning on Multimodal Large Language Models for Medical Visual Question Answering

Multimodal large language models (MLLMs) represent an evolutionary expansion in the capabilities of traditional large language models, enabling them to tackle challenges that surpass the scope of purely text-based applications. It leverages the knowledge previously encoded within these language models, thereby enhancing their applicability and functionality in the reign of multimodal contexts. Recent works investigate the adaptation of MLLMs to predict free-form answers as a generative task to solve medical visual question answering (Med-VQA) tasks. In this paper, we propose a parameter efficient framework for fine-tuning MLLM specifically tailored to Med-VQA applications, and empirically validate it on a public benchmark dataset. To accurately measure the performance, we employ human evaluation and the results reveal that our model achieves an overall accuracy of 81.9%, and outperforms the GPT-4v model by a significant margin of 26% absolute accuracy on closed-ended questions. The code will be available here: https://github.com/jinlHe/PeFoMed.

Large Language Models on Graphs: A Comprehensive Survey

Large language models (LLMs), such as ChatGPT and LLaMA, are creating significant advancements in natural language processing, due to their strong text encoding/decoding ability and newly found emergent capability (e.g., reasoning). While LLMs are mainly designed to process pure texts, there are many real-world scenarios where text data are associated with rich structure information in the form of graphs (e.g., academic networks, and e-commerce networks) or scenarios where graph data are paired with rich textual information (e.g., molecules with descriptions). Besides, although LLMs have shown their pure text-based reasoning ability, it is underexplored whether such ability can be generalized to graph scenarios (i.e., graph-based reasoning). In this paper, we provide a systematic review of scenarios and techniques related to large language models on graphs. We first summarize potential scenarios of adopting LLMs on graphs into three categories, namely pure graphs, text-rich graphs, and text-paired graphs. We then discuss detailed techniques for utilizing LLMs on graphs, including LLM as Predictor, LLM as Encoder, and LLM as Aligner, and compare the advantages and disadvantages of different schools of models. Furthermore, we mention the real-world applications of such methods and summarize open-source codes and benchmark datasets. Finally, we conclude with potential future research directions in this fast-growing field. The related source can be found at https://github.com/PeterGriffinJin/Awesome-Language-Model-on-Graphs.

Explaining Tree Model Decisions in Natural Language for Network Intrusion Detection

Network intrusion detection (NID) systems which leverage machine learning have been shown to have strong performance in practice when used to detect malicious network traffic. Decision trees in particular offer a strong balance between performance and simplicity, but require users of NID systems to have background knowledge in machine learning to interpret. In addition, they are unable to provide additional outside information as to why certain features may be important for classification. In this work, we explore the use of large language models (LLMs) to provide explanations and additional background knowledge for decision tree NID systems. Further, we introduce a new human evaluation framework for decision tree explanations, which leverages automatically generated quiz questions that measure human evaluators' understanding of decision tree inference. Finally, we show LLM generated decision tree explanations correlate highly with human ratings of readability, quality, and use of background knowledge while simultaneously providing better understanding of decision boundaries.

Motif-aware Attribute Masking for Molecular Graph Pre-training

Attribute reconstruction is used to predict node or edge features in the pre-training of graph neural networks. Given a large number of molecules, they learn to capture structural knowledge, which is transferable for various downstream property prediction tasks and vital in chemistry, biomedicine, and material science. Previous strategies that randomly select nodes to do attribute masking leverage the information of local neighbors However, the over-reliance of these neighbors inhibits the model's ability to learn from higher-level substructures. For example, the model would learn little from predicting three carbon atoms in a benzene ring based on the other three but could learn more from the inter-connections between the functional groups, or called chemical motifs. In this work, we propose and investigate motif-aware attribute masking strategies to capture inter-motif structures by leveraging the information of atoms in neighboring motifs. Once each graph is decomposed into disjoint motifs, the features for every node within a sample motif are masked. The graph decoder then predicts the masked features of each node within the motif for reconstruction. We evaluate our approach on eight molecular property prediction datasets and demonstrate its advantages.

Low-complexity Resource Allocation for User Paired RSMA in Future 6G Wireless Networks

Rate-splitting multiple access (RSMA) uplink requires optimization of decoding order and power allocation, while decoding order is a discrete variable, and it is very complex to find the optimal decoding order if the number of users is large enough. This letter proposes a low-complexity user pairing-based resource allocation algorithm with the objective of minimizing the maximum latency, which significantly reduces the computational complexity and also achieves similar performance to unpaired uplink RSMA. A closed-form expression for power and bandwidth allocation is first derived, and then a bisection method is used to determine the optimal resource allocation. Finally, the proposed algorithm is compared with unpaired RSMA, paired NOMA and unpaired NOMA. The results demonstrate the effectiveness of the proposed algorithm.

Masked Vision and Language Pre-training with Unimodal and Multimodal Contrastive Losses for Medical Visual Question Answering

Medical visual question answering (VQA) is a challenging task that requires answering clinical questions of a given medical image, by taking consider of both visual and language information. However, due to the small scale of training data for medical VQA, pre-training fine-tuning paradigms have been a commonly used solution to improve model generalization performance. In this paper, we present a novel self-supervised approach that learns unimodal and multimodal feature representations of input images and text using medical image caption datasets, by leveraging both unimodal and multimodal contrastive losses, along with masked language modeling and image text matching as pretraining objectives. The pre-trained model is then transferred to downstream medical VQA tasks. The proposed approach achieves state-of-the-art (SOTA) performance on three publicly available medical VQA datasets with significant accuracy improvements of 2.2%, 14.7%, and 1.7% respectively. Besides, we conduct a comprehensive analysis to validate the effectiveness of different components of the approach and study different pre-training settings. Our codes and models are available at https://github.com/pengfeiliHEU/MUMC.