Quantum computing study of molecular properties treating nuclear quantum effects
- Yukio Kawashima
- Tanvi Gujarati
- et al.
- 2023
- ACS Fall 2023
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43 results at ACS Fall 2023
Utilizing domain-specific languages as a tools for enabling AI-guided materials design
- 2023
- ACS Fall 2023
Understanding the role of mass transport and lithium interphase design in enabling conversion batteries
- 2023
- ACS Fall 2023
Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers
- Max Rossmannek
- Fabijan Pavošević
- et al.
- 2023
- ACS Fall 2023
Folding and misfolding of Huntingtin protein from a coevolutionary perspective
- 2023
- ACS Fall 2023
Topology-driven pre-training for robust molecular property prediction models
- Aldo Guzmán-Sáenz
- Sanjoy Dey
- et al.
- 2023
- ACS Fall 2023
Lab automation, data modeling, and AI agents for accelerated catalyst discovery
- 2023
- ACS Fall 2023
Knowledge extraction pipeline with foundation models for material discovery
- Viviane T. Silva
- Breno William Santos Rezende de Carvalho
- et al.
- 2023
- ACS Fall 2023
Machine Guided Discovery of Novel Carbon Capture Solvents
- Theodore Van Kessel
- Flaviu Cipcigan
- et al.
- 2023
- ACS Fall 2023
Graph-based 3D Generative Small-Molecule Modeling Targeting for Multi Proteins with Enhanced Binding Compatibility
- Seung Gu Kang
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023