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molecular representation

Papers

Showing 161168 of 168 papers

TitleStatusHype
Neural networks and kernel ridge regression for excited states dynamics of CH_2NH_2^+: From single-state to multi-state representations and multi-property machine learning models0
Generative Models for Automatic Chemical Design0
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representationCode1
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling0
Analyzing Learned Molecular Representations for Property PredictionCode2
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization0
Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical RepresentationsCode0
Meta-QSAR: a large-scale application of meta-learning to drug design and discovery0
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