85 citations · 104 across the 11 of their papers we have counts for
4 papers · 1 filter
Optimizing carbon dioxide trapping for geological storage
Jaione Tirapu Azpiroz, Ronaldo Giro, Rodrigo Neumann Barros Ferreira +8
Carbon dioxide (CO2) trapping in capillary networks of reservoir rocks is a pathway to long-term geological storage. At pore scale, the CO2 trapping potential depends on injection…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…
Predicting polymerization reactions via transfer learning using chemical language models
Brenda S. Ferrari, Matteo Manica, Ronaldo Giro +2
Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated…
Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
Flaviu Cipcigan, Jonathan Booth, Rodrigo Neumann Barros Ferreira +2
Artificial intelligence holds promise to improve materials discovery. GFlowNets are an emerging deep learning algorithm with many applications in AI-assisted discovery. By using GF…