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Computational chemistry

Papers

Showing 8190 of 122 papers

TitleStatusHype
Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles0
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
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
Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy0
StringNET: Neural Network based Variational Method for Transition Pathways0
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