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02/07/2023
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library
String-based molecular representations play a crucial role in cheminform...
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09/26/2022
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
The efficient exploration of chemical space to design molecules with int...
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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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03/31/2022
SELFIES and the future of molecular string representations
Artificial intelligence (AI) and machine learning (ML) are expanding in ...
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06/07/2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design
Inverse molecular design, i.e., designing molecules with specific target...
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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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12/17/2020
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning
Computer-aided design of molecules has the potential to disrupt the fiel...
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09/25/2019
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space
Challenges in natural sciences can often be phrased as optimization prob...
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05/31/2019