Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- ACS Spring 2021
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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15 results at ACS Spring 2021
Learning from literature-extracted synthesis actions for organic synthesis
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2021
- ACS Spring 2021
Improved accuracy with a smaller footprint on the quantum computer
- Mario Motta
- Tanvi Gujarati
- et al.
- 2021
- ACS Spring 2021
Reducing circuit size in the variational quantum eigensolver
- Andrew Eddins
- Tanvi Gujarati
- et al.
- 2021
- ACS Spring 2021
Hardware efficient quantum algorithms for vibrational structure calculations
- Pauline Jeanne Ollitrault
- Alberto Baiardi
- et al.
- 2021
- ACS Spring 2021
Role of materials in quantum computing with superconducting circuits
- Nicholas Bronn
- 2021
- ACS Spring 2021
The effect of noise on the optimality of hardware efficient ansatz in VQE for small molecules
- Waheeda Saib
- Petros Wallden
- et al.
- 2021
- ACS Spring 2021
Considerations for evaluating thermodynamic properties with hybrid quantum-classical computing work-flows
- Spencer Stober
- Stuart Harwood
- et al.
- 2021
- ACS Spring 2021
Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers
- Igor Sokolov
- Panagiotis Barkoutsos
- et al.
- 2021
- ACS Spring 2021
Quantum Chemistry with Quantum Computers and Neural Networks
- Antonio Mezzacapo
- Bryce Fuller
- et al.
- 2021
- ACS Spring 2021