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06/03/2023
Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI
As the importance of high-throughput screening (HTS) continues to grow d...
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05/25/2023
Quantifying the Intrinsic Usefulness of Attributional Explanations for Graph Neural Networks with Artificial Simulatability Studies
Despite the increasing relevance of explainable AI, assessing the qualit...
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03/21/2023
Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms
Machine learning techniques have successfully been used to extract struc...
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02/27/2023
Connectivity Optimized Nested Graph Networks for Crystal Structures
Graph neural networks (GNNs) have been applied to a large variety of app...
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11/23/2022
Actively Learning Costly Reward Functions for Reinforcement Learning
Transfer of recent advances in deep reinforcement learning to real-world...
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11/23/2022
MEGAN: Multi-Explanation Graph Attention Network
Explainable artificial intelligence (XAI) methods are expected to improv...
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10/14/2022
Graph neural networks to learn joint representations of disjoint molecular graphs
Graph neural networks are widely used to learn global representations of...
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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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03/07/2021
Implementing graph neural networks with TensorFlow-Keras
Graph neural networks are a versatile machine learning architecture that...
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02/02/2021
Analyzing dynamical disorder for charge transport in organic semiconductors via machine learning
Organic semiconductors are indispensable for today's display technologie...
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01/19/2021
Machine learning for rapid discovery of laminar flow channel wall modifications that enhance heat transfer
The calculation of heat transfer in fluid flow in simple flat channels i...
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10/27/2020
Scientific intuition inspired by machine learning generated hypotheses
Machine learning with application to questions in the physical sciences ...
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02/24/2020
Neural Message Passing on High Order Paths
Graph neural network have achieved impressive results in predicting mole...
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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