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12/19/2022
An Adaptive Robotics Framework for Chemistry Lab Automation
In the process of materials discovery, chemists currently need to perfor...
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03/31/2022
SELFIES and the future of molecular string representations
Artificial intelligence (AI) and machine learning (ML) are expanding in ...
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03/26/2020
Gryffin: An algorithm for Bayesian optimization for categorical variables informed by physical intuition with applications to chemistry
Designing functional molecules and advanced materials requires complex i...
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05/31/2019
SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry
Graphs are ideal representations of complex, relational information. The...
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11/29/2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Deep generative models such as generative adversarial networks, variatio...
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09/12/2017
