Browse State-of-the-Art › Property Prediction › Papers, page 7

Property Prediction

Papers archive 2025-07-28

archive papers tagged: 691 · with a code link: 352 · where Syntology ran a sample: 116 (96 with a run with no instrument failure, 20 where every run was a failure of Syntology's instrument) Syntology

Show: all tagged papersonly where code ran (116 of 691 tagged: 96 with a run with no instrument failure, 20 where every run was a failure of Syntology's instrument)

Page 7 of 7: papers 601 to 691 of 691, 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.

• Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction
  23 May 2022 0 repositories listed
• Set-based Meta-Interpolation for Few-Task Meta-Learning
  20 May 2022 0 repositories listed
• Partial Product Aware Machine Learning on DNA-Encoded Libraries
  16 May 2022 0 repositories listed
• FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction
  8 May 2022 0 repositories listed
• Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine Learning
  6 May 2022 0 repositories listed
• Crystal Twins: Self-supervised Learning for Crystalline Material Property Prediction
  4 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
• DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup
  16 Apr 2022 0 repositories listed
• Graph-in-Graph (GiG): Learning interpretable latent graphs in non-Euclidean domain for biological and healthcare applications
  1 Apr 2022 0 repositories listed
• Automatic Identification of Chemical Moieties
  30 Mar 2022 0 repositories listed
• A Machine Learning Method for Material Property Prediction: Example Polymer Compatibility
  28 Feb 2022 0 repositories listed
• Addressing Over-Smoothing in Graph Neural Networks via Deep Supervision
  25 Feb 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
• Prediction of the electron density of states for crystalline compounds with Atomistic Line Graph Neural Networks (ALIGNN)
  20 Jan 2022 0 repositories listed
• GTrans: Spatiotemporal Autoregressive Transformer with Graph Embeddings for Nowcasting Extreme Events
  18 Jan 2022 0 repositories listed
• Two Wrongs Can Make a Right: A Transfer Learning Approach for Chemical Discovery with Chemical Accuracy
  11 Jan 2022 0 repositories listed
• Rxn Hypergraph: a Hypergraph Attention Model for Chemical Reaction Representation
  2 Jan 2022 0 repositories listed
• BGL: GPU-Efficient GNN Training by Optimizing Graph Data I/O and Preprocessing
  16 Dec 2021 0 repositories listed
• Differential Property Prediction: A Machine Learning Approach to Experimental Design in Advanced Manufacturing
  3 Dec 2021 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
• SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES
  5 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
• Extracting Material Property Measurement Data from Scientific Articles
  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
• A molecular hypergraph convolutional network with functional group information
  29 Sep 2021 0 repositories listed
• EBSD Grain Knowledge Graph Representation Learning for Material Structure-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
• Optimal Decision Making in High-Throughput Virtual Screening Pipelines
  23 Sep 2021 0 repositories listed
• Prediction of properties of metal alloy materials based on machine learning
  20 Sep 2021 0 repositories listed
• Multilingual Molecular Representation Learning via Contrastive Pre-training
  18 Sep 2021 0 repositories listed
• MaterialsAtlas.org: A Materials Informatics Web App Platform for Materials Discovery and Survey of State-of-the-Art
  9 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
• Speech2Properties2Gestures: Gesture-Property Prediction as a Tool for Generating Representational Gestures from Speech
  28 Jun 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
• Knowledge-aware Contrastive Molecular Graph Learning
  24 Mar 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
• ProGAE: A Geometric Autoencoder-based Generative Model for Disentangling Protein Dynamics
  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
• Polymer Informatics: Current Status and Critical Next Steps
  1 Nov 2020 0 repositories listed
• Machine Learning for Material Characterization with an Application for Predicting Mechanical Properties
  12 Oct 2020 0 repositories listed
• Gaussian Process Molecule Property Prediction with FlowMO
  2 Oct 2020 0 repositories listed
• Chemical Property Prediction Under Experimental Biases
  18 Sep 2020 0 repositories listed
• Generate Novel Molecules With Target Properties Using Conditional Generative Models
  15 Sep 2020 0 repositories listed
• Graph Neural Network Architecture Search for Molecular Property Prediction
  27 Aug 2020 0 repositories listed
• Orbital Graph Convolutional Neural Network for Material Property Prediction
  14 Aug 2020 0 repositories listed
• Deep Learning based Dimple Segmentation for Quantitative Fractography
  5 Jul 2020 0 repositories listed
• Deep Generative Modeling for Mechanistic-based Learning and Design of Metamaterial Systems
  27 Jun 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
• Graph Neural Network for Hamiltonian-Based Material Property Prediction
  27 May 2020 0 repositories listed
• Multi-View Graph Neural Networks for Molecular Property Prediction
  17 May 2020 0 repositories listed
• Adaptive Invariance for Molecule Property Prediction
  5 May 2020 0 repositories listed
• Continuous Representation of Molecules Using Graph Variational Autoencoder
  17 Apr 2020 0 repositories listed
• Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks
  17 Mar 2020 0 repositories listed
• Neural Message Passing on High Order Paths
  24 Feb 2020 0 repositories listed
• Explanatory Masks for Neural Network Interpretability
  15 Nov 2019 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
• Empowering Graph Representation Learning with Paired Training and Graph Co-Attention
  25 Sep 2019 0 repositories listed
• Towards Interpretable Molecular Graph Representation Learning
  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
• Artificial Intelligence Enabled Material Behavior Prediction
  12 Jun 2019 0 repositories listed
• Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling
  28 May 2019 0 repositories listed
• Uncertainty quantification of molecular property prediction with Bayesian neural networks
  20 Mar 2019 0 repositories listed
• Deep Robust Subjective Visual Property Prediction in Crowdsourcing
  10 Mar 2019 0 repositories listed
• Functional Transparency for Structured Data: a Game-Theoretic Approach
  26 Feb 2019 0 repositories listed
• Uncertainty quantification of molecular property prediction using Bayesian neural network models
  19 Nov 2018 0 repositories listed
• Graph Convolutional Neural Networks for Polymers Property Prediction
  15 Nov 2018 0 repositories listed
• Analysis of Atomistic Representations Using Weighted Skip-Connections
  23 Oct 2018 0 repositories listed
• Machine learning for accelerating effective property prediction for poroelasticity problem in stochastic media
  3 Oct 2018 0 repositories listed
• Chemi-net: a graph convolutional network for accurate drug property prediction
  16 Mar 2018 0 repositories listed
• PotentialNet for Molecular Property Prediction
  12 Mar 2018 0 repositories listed
• Graph Convolution: A High-Order and Adaptive Approach
  29 Jun 2017 0 repositories listed
• Deep Learning for Computational Chemistry
  17 Jan 2017 0 repositories listed
• Robust Subjective Visual Property Prediction from Crowdsourced Pairwise Labels
  25 Jan 2015 0 repositories listed