Reshaping MOFs Text Mining with a Dynamic Multi-Agent Framework of Large Language Agents

The mining of synthesis conditions for metal-organic frameworks (MOFs) is a significant focus in materials science. However, identifying the precise synthesis conditions for specific MOFs within the vast array of possibilities presents a considerable challenge. Large Language Models (LLMs) offer a promising solution to this problem. We leveraged the capabilities of LLMs, specifically gpt-4o-mini, as core agents to integrate various MOF-related agents, including synthesis, attribute, and chemical information agents. This integration culminated in the development of MOFh6, an LLM tool designed to streamline the MOF synthesis process. MOFh6 allows users to query in multiple formats, such as submitting scientific literature, or inquiring about specific MOF codes or structural properties. The tool analyzes these queries to provide optimal synthesis conditions and generates model files for density functional theory pre modeling. We believe MOFh6 will enhance efficiency in the MOF synthesis of all researchers.

Sky of Unlearning (SoUL): Rewiring Federated Machine Unlearning via Selective Pruning

The Internet of Drones (IoD), where drones collaborate in data collection and analysis, has become essential for applications such as surveillance and environmental monitoring. Federated learning (FL) enables drones to train machine learning models in a decentralized manner while preserving data privacy. However, FL in IoD networks is susceptible to attacks like data poisoning and model inversion. Federated unlearning (FU) mitigates these risks by eliminating adversarial data contributions, preventing their influence on the model. This paper proposes sky of unlearning (SoUL), a federated unlearning framework that efficiently removes the influence of unlearned data while maintaining model performance. A selective pruning algorithm is designed to identify and remove neurons influential in unlearning but minimally impact the overall performance of the model. Simulations demonstrate that SoUL outperforms existing unlearning methods, achieves accuracy comparable to full retraining, and reduces computation and communication overhead, making it a scalable and efficient solution for resource-constrained IoD networks.

GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery

Recent advances in deep learning have accelerated its use in various applications, such as cellular image analysis and molecular discovery. In molecular discovery, a generative adversarial network (GAN), which comprises a discriminator to distinguish generated molecules from existing molecules and a generator to generate new molecules, is one of the premier technologies due to its ability to learn from a large molecular data set efficiently and generate novel molecules that preserve similar properties. However, different pharmaceutical companies may be unwilling or unable to share their local data sets due to the geo-distributed and sensitive nature of molecular data sets, making it impossible to train GANs in a centralized manner. In this paper, we propose a Graph convolutional network in Generative Adversarial Networks via Federated learning (GraphGANFed) framework, which integrates graph convolutional neural Network (GCN), GAN, and federated learning (FL) as a whole system to generate novel molecules without sharing local data sets. In GraphGANFed, the discriminator is implemented as a GCN to better capture features from molecules represented as molecular graphs, and FL is used to train both the discriminator and generator in a distributive manner to preserve data privacy. Extensive simulations are conducted based on the three bench-mark data sets to demonstrate the feasibility and effectiveness of GraphGANFed. The molecules generated by GraphGANFed can achieve high novelty (=100) and diversity (> 0.9). The simulation results also indicate that 1) a lower complexity discriminator model can better avoid mode collapse for a smaller data set, 2) there is a tradeoff among different evaluation metrics, and 3) having the right dropout ratio of the generator and discriminator can avoid mode collapse.