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05/17/2022
A graph representation of molecular ensembles for polymer property prediction
Synthetic polymers are versatile and widely used materials. Similar to s...
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05/03/2022
Self-focusing virtual screening with active design space pruning
High-throughput virtual screening is an indispensable technique utilized...
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04/04/2022
On scientific understanding with artificial intelligence
Imagine an oracle that correctly predicts the outcome of every particle ...
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03/29/2022
Bayesian optimization with known experimental and design constraints for chemistry applications
Optimization strategies driven by machine learning, such as Bayesian opt...
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03/05/2021
Golem: An algorithm for robust experiment and process optimization
Numerous challenges in science and engineering can be framed as optimiza...
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02/23/2021
Assigning Confidence to Molecular Property Prediction
Introduction: Computational modeling has rapidly advanced over the last ...
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10/08/2020