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Huerta, Eliu A.

Publications and source records attributed to Huerta, Eliu A..

Secure Federated Learning Across Heterogeneous Cloud and High-Performance Computing Resources: A Case Study on Federated Fine-Tuning of LLaMA 2

Federated learning enables multiple data owners to collaboratively train robust machine learning models without transferring large or sensitive local datasets by only sharing the parameters of the locally trained models. Here, in this article, we elaborate on the design of our Advanced Privacy-Preserving Federated Learning (APPFL) framework, which streamlines end-to-end secure and reliable federated learning experiments across cloud computing facilities and high-performance computing resources by leveraging Globus Compute, a distributed function as a service platform, and Amazon Web Services. We further demonstrate the use case of APPFL in fine-tuning an LLaMA 2 7B model using several cloud resources and supercomputers.

97 MATHEMATICS AND COMPUTING↗

A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

Metal-organic frameworks (MOFs) exhibit great promise for CO 2 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 CO 2 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 CO 2 adsorption capacities. We present the top six AI-generated MOFs with CO 2 capacities greater than 2m mol g -1 , i.e., higher than 96.9% of structures in the hypothetical MOF dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗