Publications

Accurate multi-endpoint molecular toxicity predictions in humans with contrastive explanations
- - Bhanushee Sharma
  - Vijil Chenthamarakshan
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Proposal for using molecular spin qudits as quantum simulators of light–matter interactions
- - Francesco Tacchino
  - Alessandro Chiesa
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Development of polymer information systems to support accelerated materials development via AI-enabled automated experimentation
- - Nathaniel Park
  - Matteo Manica
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Molecular quantum dynamics: a quantum computing perspective
- - Pauline Jeanne Ollitrault
  - Alexander Miessen
  - et al.
- 2022
- ACS Spring 2022
Conference paper
A facile and efficient approach to cyclic carbonate monomers for ring-opening polymerization
- - James Hedrick
- 2022
- ACS Spring 2022
Conference paper
Quantum algorithms for quantum dynamics: A performance study on the spin-boson model
- - Alexander Miessen
  - Pauline Jeanne Ollitrault
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Improvements in accuracy of quantum algorithms for chemical systems, without additional cost
- - Julia Rice
  - Mario Motta
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Accelerating materials discovery for carbon dioxide capture, conversion and storage
- - Mathias Steiner
- 2022
- ACS Spring 2022
Conference paper
Identification of enzymatic active sites with unsupervised language modelling
- - Loic Kwate Dassi
  - Matteo Manica
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Human-in-the-loop for a Disconnection Aware Retrosynthesis
- - Andrea Antonia Byekwaso
  - Alain Vaucher
  - et al.
- 2022
- ACS Spring 2022
Conference paper