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Computational chemistry

Papers

Showing 8190 of 122 papers

TitleStatusHype
Learning Invariances with Generalised Input-Convex Neural Networks0
A photonic chip-based machine learning approach for the prediction of molecular properties0
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
Conformal Prediction Sets with Limited False PositivesCode0
Chemformer: a pre-trained transformer for computational chemistryCode2
Predicting Molecular Conformation via Dynamic Graph Score Matching0
Neural Energy Minimization for Molecular Conformation Optimization0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries0
Active Learning for Saddle Point Calculation0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
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