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Molecular Property Prediction

Papers archive 2025-07-28

archive papers tagged: 354 · with a code link: 199 · where Syntology ran a sample: 68 (58 with a run with no instrument failure, 10 where every run was a failure of Syntology's instrument) Syntology

Show: all tagged papersonly where code ran (68 of 354 tagged: 58 with a run with no instrument failure, 10 where every run was a failure of Syntology's instrument)

Page 4 of 4: papers 301 to 354 of 354, in archive order: by repositories listed in the archive (most first), then newest first, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers that list no repository come after every paper that lists one.

Papers without a page here are shown as plain text. A Syntology line reads “N ran (of which C constructed an object rather than computing a result; K with no instrument failure: H honoured, V violated, P with no contract checked; I where Syntology's instrument failed) · U unverified”; the figure “where Syntology's instrument failed” counts failures of Syntology's instrument, not of the code. When the archive marks a repository official for the paper, the line starts with that repository's state (the archive's flag, not a verdict on who wrote the code); hover it for the repositories the samples that ran came from. Abstracts are on each paper's page.

• Structure-based drug design with geometric deep learning
  19 Oct 2022 0 repositories listed
• PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction
  18 Oct 2022 0 repositories listed
• Substructure-Atom Cross Attention for Molecular Representation Learning
  15 Oct 2022 0 repositories listed
• Graph Neural Networks for Molecules
  12 Sep 2022 0 repositories listed
• Grouping-matrix based Graph Pooling with Adaptive Number of Clusters
  7 Sep 2022 0 repositories listed
• Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction
  27 Jul 2022 0 repositories listed
• Graph neural networks for the prediction of molecular structure-property relationships
  25 Jul 2022 0 repositories listed
• Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction
  6 Jul 2022 0 repositories listed
• 3D Graph Contrastive Learning for Molecular Property Prediction
  31 May 2022 0 repositories listed
• Triangular Contrastive Learning on Molecular Graphs
  26 May 2022 0 repositories listed
• Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction
  23 May 2022 0 repositories listed
• FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction
  8 May 2022 0 repositories listed
• Attention-wise masked graph contrastive learning for predicting molecular property
  2 May 2022 0 repositories listed
• Infusing Linguistic Knowledge of SMILES into Chemical Language Models
  20 Apr 2022 0 repositories listed
• A photonic chip-based machine learning approach for the prediction of molecular properties
  3 Mar 2022 0 repositories listed
• Equilibrium Aggregation: Encoding Sets via Optimization
  25 Feb 2022 0 repositories listed
• Equivariant Graph Attention Networks for Molecular Property Prediction
  20 Feb 2022 0 repositories listed
• Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer
  17 Feb 2022 0 repositories listed
• Image-Like Graph Representations for Improved Molecular Property Prediction
  20 Nov 2021 0 repositories listed
• Directional Message Passing on Molecular Graphs via Synthetic Coordinates
  8 Nov 2021 0 repositories listed
• Edge-Level Explanations for Graph Neural Networks by Extending Explainability Methods for Convolutional Neural Networks
  1 Nov 2021 0 repositories listed
• An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
  10 Oct 2021 0 repositories listed
• 3D Pre-training improves GNNs for Molecular Property Prediction
  29 Sep 2021 0 repositories listed
• G³: Representation Learning and Generation for Geometric Graphs
  29 Sep 2021 0 repositories listed
• Simple GNN Regularisation for 3D Molecular Property Prediction and Beyond
  29 Sep 2021 0 repositories listed
• Multi-task Learning with Domain Knowledge for Molecular Property Prediction
  24 Sep 2021 0 repositories listed
• Multilingual Molecular Representation Learning via Contrastive Pre-training
  18 Sep 2021 0 repositories listed
• Latent Tree Decomposition Parsers for AMR-to-Text Generation
  27 Aug 2021 0 repositories listed
• Property-Aware Relation Networks for Few-Shot Molecular Property Prediction
  16 Jul 2021 0 repositories listed
• Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks
  13 Jul 2021 0 repositories listed
• ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
  11 Jun 2021 0 repositories listed
• MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing
  5 Jun 2021 0 repositories listed
• Which Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property Prediction
  13 Apr 2021 0 repositories listed
• A Systematic Comparison Study on Hyperparameter Optimisation of Graph Neural Networks for Molecular Property Prediction
  8 Feb 2021 0 repositories listed
• GL-Disen: Global-Local disentanglement for unsupervised learning of graph-level representations
  1 Jan 2021 0 repositories listed
• Graph Networks with Spectral Message Passing
  31 Dec 2020 0 repositories listed
• Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction
  1 Dec 2020 0 repositories listed
• Learning Invariances in Neural Networks from Training Data
  1 Dec 2020 0 repositories listed
• Gaussian Process Molecule Property Prediction with FlowMO
  2 Oct 2020 0 repositories listed
• Graph Neural Network Architecture Search for Molecular Property Prediction
  27 Aug 2020 0 repositories listed
• A Multiscale Graph Convolutional Network Using Hierarchical Clustering
  22 Jun 2020 0 repositories listed
• Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction
  12 Jun 2020 0 repositories listed
• Enforcing Predictive Invariance across Structured Biomedical Domains
  6 Jun 2020 0 repositories listed
• Multi-View Graph Neural Networks for Molecular Property Prediction
  17 May 2020 0 repositories listed
• Neural Message Passing on High Order Paths
  24 Feb 2020 0 repositories listed
• Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction
  7 Oct 2019 0 repositories listed
• All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization
  25 Sep 2019 0 repositories listed
• Site-specific graph neural network for predicting protonation energy of oxygenate molecules
  18 Sep 2019 0 repositories listed
• Gated Graph Recursive Neural Networks for Molecular Property Prediction
  31 Aug 2019 0 repositories listed
• Incidence Networks for Geometric Deep Learning
  27 May 2019 0 repositories listed
• Uncertainty quantification of molecular property prediction with Bayesian neural networks
  20 Mar 2019 0 repositories listed
• Uncertainty quantification of molecular property prediction using Bayesian neural network models
  19 Nov 2018 0 repositories listed
• PotentialNet for Molecular Property Prediction
  12 Mar 2018 0 repositories listed
• Low Data Drug Discovery with One-shot Learning
  10 Nov 2016 0 repositories listed