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| Value-Added Chemical Discovery Using Reinforcement Learning | Nov 10, 2019 | Computational chemistryDeep Reinforcement Learning | —Unverified | 0 |
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| Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway | Jun 7, 2019 | Computational chemistry | —Unverified | 0 |
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| Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles | Oct 31, 2018 | Computational chemistry | —Unverified | 0 |
| Towards Robust Deep Neural Networks | Oct 27, 2018 | Adversarial RobustnessComputational chemistry | —Unverified | 0 |
| Pixel Chem: A Representation for Predicting Material Properties with Neural Network | Sep 27, 2018 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 |
| Jointly learning relevant subgraph patterns and nonlinear models of their indicators | Jul 9, 2018 | Computational chemistryregression | —Unverified | 0 |
| Exact Reconstruction of Euclidean Distance Geometry Problem Using Low-rank Matrix Completion | Apr 12, 2018 | Computational chemistryLow-Rank Matrix Completion | —Unverified | 0 |
| Application of generative autoencoder in de novo molecular design | Nov 21, 2017 | Computational chemistry | —Unverified | 0 |
| Distributed Kernel K-Means for Large Scale Clustering | Oct 9, 2017 | ClusteringComputational chemistry | —Unverified | 0 |
| Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network | Sep 13, 2017 | Computational chemistry | CodeCode Available | 0 |
| Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models | Jun 20, 2017 | Computational chemistryDeep Learning | CodeCode Available | 0 |
| Deep Learning for Computational Chemistry | Jan 17, 2017 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 |
| First-principles molecular structure search with a genetic algorithm | Oct 13, 2015 | Computational chemistry | CodeCode Available | 0 |
| Ensembling classification models based on phalanxes of variables with applications in drug discovery | Mar 20, 2013 | Computational chemistryDrug Discovery | —Unverified | 0 |
