Automatic structure elucidation from IR spectra
- 2023
- ACS Fall 2023
Publications
43 results at ACS Fall 2023
Lab automation, data modeling, and AI agents for accelerated catalyst discovery
- 2023
- ACS Fall 2023
Enhancing Molecular Properties Prediction through Multi-Stage Causal Feature Selection
- Eduardo Almeida Soares
- Karen Fiorella Aquino Gutierrez
- et al.
- 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
Hydrogen bond vs cationic activation: Exploring next generation design motifs for ROP organocatalysts
- Jia Zhang
- Caleb Jadrich
- et al.
- 2023
- ACS Fall 2023
Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
- Mario Motta
- Gavin Jones
- 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
Geometry evolution of porous media due to coupled reactive-transport processes within capillary networks
- David Alejandro Lazo Vasquez
- Jaione Tirapu Azpiroz
- et al.
- 2023
- ACS Fall 2023
Potential pitfalls in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
- Ruhee D'cunha
- Mario Motta
- et al.
- 2023
- ACS Fall 2023
Interpretable latent representations for molecular property prediction models
- Sanjoy Dey
- Partha Suryanarayanan
- et al.
- 2023
- ACS Fall 2023