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12/06/2021
Simulation Intelligence: Towards a New Generation of Scientific Methods
The original "Seven Motifs" set forth a roadmap of essential methods for...
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05/31/2019
MolecularRNN: Generating realistic molecular graphs with optimized properties
Designing new molecules with a set of predefined properties is a core pr...
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01/28/2018
Less is more: sampling chemical space with active learning
The development of accurate and transferable machine learning (ML) poten...
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11/29/2017