793 citations · 1.7k across the 34 of their papers we have counts for
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Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models
Jehad Abed, Jiheon Kim, Muhammed Shuaibi +17
The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Disco…
Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu +6
The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing…
CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
Brook Wander, Muhammed Shuaibi, John R. Kitchin +2
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural networ…
Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials
Christian M. Clausen, Jan Rossmeisl, Zachary W. Ulissi
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural mic…
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
Nate Gruver, Anuroop Sriram, Andrea Madotto +3
We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to imp…