Extended Hubbard modelling of metal-organic-frameworks
- Pamela Costa Carvalho
- Federico Zipoli
- et al.
- 2025
- APS Global Physics Summit 2025
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496 results for Accelerated Discovery
High-throughput search of topological materials for interconnects using first-principles transport calculations and machine-learning
- Michelle Kelley
- Kai Wagoner-oshima
- et al.
- 2025
- APS Global Physics Summit 2025
Exploring quantum computing for materials discovery in direct air capture applications
- 2025
- APS Global Physics Summit 2025
Quantum Computer-Enhanced Surface Reaction Simulations for Battery Materials through Sample-Based Quantum Diagonalization and Local Embedding
- 2025
- APS Global Physics Summit 2025
Foundation models for materials discovery – current state and future directions
- Edward Pyzer-knapp
- Matteo Manica
- et al.
- 2025
- npj Computational Materials
Agentic Mixture-of-Workflows for Multi-Modal Chemical Search
- Tiffany Callahan
- Nathaniel Park
- et al.
- 2025
- arXiv
Quantum convolutional neural networks to optimize the design of synthetic immune cells
- 2025
- AI Festival 2025
TDiMS : A Topological Distance based Intra-Molecular Substructure Descriptor for Improved Machine Learning Predictions
- 2025
- AAAI 2025
Uncertainty Analysis in Predicting Molecular Properties Using Chemical Foundation Models
- Siya Kunde
- Emilio Ashton Vital Brazil
- et al.
- 2025
- AAAI 2025
LLM-Fusion: A Novel Multimodal Fusion Model for Accelerated Material Discovery
- Onur Boyar
- Indra Priyadarsini S
- et al.
- 2025
- AAAI 2025