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Computational chemistry

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Showing 101–122 of 122 papers

TitleStatusHype
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion ModelCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement LearningCode0
Improving Molecular Pretraining with Complementary FeaturizationsCode0
T-Rex: Text-assisted Retrosynthesis PredictionCode0
Generalizing Neural Wave FunctionsCode0
Uncertainty Estimation for Molecules: Desiderata and MethodsCode0
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
First-principles molecular structure search with a genetic algorithmCode0
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
Few-shot Conformal Prediction with Auxiliary TasksCode0
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsCode0
Deep Spatial Learning with Molecular VibrationCode0
Transfer learning for chemically accurate interatomic neural network potentialsCode0
Beyond MD17: the reactive xxMD datasetCode0
Conformal Prediction Sets with Limited False PositivesCode0
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
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