Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning
- Alessandra Toniato
- Jan Unsleber
- et al.
- 2023
- MRS Spring Meeting 2023
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449 results for Accelerated Discovery
Cost-Sensitive Bayesian Active Molecular Design with Auxiliary Properties
- Elliot Nelson
- Dmitry Zubarev
- 2023
- MRS Spring Meeting 2023
Machine-Learning Potentials for Molecular Dynamics Simulations of CO2 Chemisorption and Diffusion in Mg-MOF-74
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- MRS Spring Meeting 2023
Surrogate models for the synthesis of colloidal sol-gel materials
- Tim Erdmann
- Jason Chen
- et al.
- 2023
- ACS Spring 2023
Enzyme optimization via a generative language modeling-based evolutionary algorithm
- Yves Gaetan Nana Teukam
- Francesca Grisoni
- et al.
- 2023
- ACS Spring 2023
AI as a peer: Polymer discovery with neuro-symbolic intelligent agents
- Sarathkrishna Swaminathan
- Dmitry Zubarev
- et al.
- 2023
- ACS Spring 2023
Standardization of chemical compounds using language modeling
- Miruna Cretu
- Alessandra Toniato
- et al.
- 2023
- ACS Spring 2023
Growing strings in a chemical reaction space for searching retrosynthesis pathways
- 2023
- ACS Spring 2023
Development of Ensemble Models for the Growth of Colloidal Spin-on-Glass Materials
- Tim Erdmann
- 2023
- APS March Meeting 2023
Cloud-based AI-driven autonomous lab
- 2023
- APS March Meeting 2023