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Showing 101–122 of 122 papers

TitleStatusHype
Machine Learning Force Fields—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
Physics-Guided Machine Learning for Scientific Discovery: An Application in Simulating Lake Temperature Profiles—0
Value-Added Chemical Discovery Using Reinforcement Learning—0
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations—0
PaccMann^RL: Designing anticancer drugs from transcriptomic data via reinforcement learning—0
FPScreen: A Rapid Similarity Search Tool for Massive Molecular Library Based on Molecular Fingerprint Comparison—0
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway—0
Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model—0
Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles—0
Towards Robust Deep Neural Networks—0
Pixel Chem: A Representation for Predicting Material Properties with Neural Network—0
Jointly learning relevant subgraph patterns and nonlinear models of their indicators—0
Exact Reconstruction of Euclidean Distance Geometry Problem Using Low-rank Matrix Completion—0
Application of generative autoencoder in de novo molecular design—0
Distributed Kernel K-Means for Large Scale Clustering—0
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman NetworkCode0
Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR ModelsCode0
Deep Learning for Computational Chemistry—0
First-principles molecular structure search with a genetic algorithmCode0
Ensembling classification models based on phalanxes of variables with applications in drug discovery—0
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