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Computational chemistry

Papers

Showing 91100 of 122 papers

TitleStatusHype
Value-Added Chemical Discovery Using Reinforcement Learning0
Pixel Chem: A Representation for Predicting Material Properties with Neural Network0
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry0
Predicting Molecular Conformation via Dynamic Graph Score Matching0
Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model0
Pre-trained Molecular Language Models with Random Functional Group Masking0
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring0
PaccMann^RL: Designing anticancer drugs from transcriptomic data via reinforcement learning0
A photonic chip-based machine learning approach for the prediction of molecular properties0
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