We introduce an end-to-end computational framework that allows for hyperparameter optimization using the DeepHyper library, accelerated model training, and interpretable AI inference. The framework is based on state-of-the-art AI models including CGCNN, PhysNet, SchNet, MPNN, MPNN-transformer, and TorchMD-NET. We employ these AI models along with the benchmark QM9, hMOF, and MD17 datasets to showcase how the models can predict user-specified material properties within modern computing environments. We demonstrate transferable applications in the modeling of small molecules, inorganic crystals and nanoporous metal organic frameworks with a unified, standalone framework. We have deployed and tested this framework in the ThetaGPU supercomputer at the Argonne Leadership Computing Facility, and in the Delta supercomputer at the National Center for Supercomputing Applications to provide researchers with modern tools to conduct accelerated AI-driven discovery in leadership-class computing environments. We release these digital assets as open source scientific software in GitLab, and ready-to-use Jupyter notebooks in Google Colab.
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks. Here, we introduce GHP-MOFassemble, a generative artificial intelligence (AI), high performance framework for the rational and accelerated design of MOFs with high CO2 adsorption capacity and synthesizable linkers. GHP-MOFassemble generates novel linkers, assembled with one of three pre-selected metal nodes (Cu paddlewheel, Zn paddlewheel, Zn tetramer) into MOFs in a primitive cubic topology. GHP-MOFassemble screens and validates AI-generated MOFs for uniqueness, synthesizability, structural validity, uses molecular dynamics simulations to study their stability and chemical consistency, and crystal graph neural networks and Grand Canonical Monte Carlo simulations to quantify their CO2 adsorption capacities. We present the top six AI-generated MOFs with CO2 capacities greater than 2 $m mol/g$, i.e., higher than 96.9% of structures in the hypothetical MOF dataset.
Intelligent Traffic Light Control System (ITLCS) is a typical Multi-Agent System (MAS), which comprises multiple roads and traffic lights.Constructing a model of MAS for ITLCS is the basis to alleviate traffic congestion. Existing approaches of MAS are largely based on Multi-Agent Deep Reinforcement Learning (MADRL). Although the Deep Neural Network (DNN) of MABRL is effective, the training time is long, and the parameters are difficult to trace. Recently, Broad Learning Systems (BLS) provided a selective way for learning in the deep neural networks by a flat network. Moreover, Broad Reinforcement Learning (BRL) extends BLS in Single Agent Deep Reinforcement Learning (SADRL) problem with promising results. However, BRL does not focus on the intricate structures and interaction of agents. Motivated by the feature of MADRL and the issue of BRL, we propose a Multi-Agent Broad Reinforcement Learning (MABRL) framework to explore the function of BLS in MAS. Firstly, unlike most existing MADRL approaches, which use a series of deep neural networks structures, we model each agent with broad networks. Then, we introduce a dynamic self-cycling interaction mechanism to confirm the "3W" information: When to interact, Which agents need to consider, What information to transmit. Finally, we do the experiments based on the intelligent traffic light control scenario. We compare the MABRL approach with six different approaches, and experimental results on three datasets verify the effectiveness of MABRL.