Browse State-of-the-Art › Property Prediction › Papers, page 4

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 4 of 7: papers 301 to 400 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.

• Chemical-Reaction-Aware Molecule Representation Learning
  21 Sep 2021 1 repository listed Syntology official (archive's flag): 3 ran · 3 ran (of which 0 constructed an object rather than computing a result; 0 with no instrument failure: 0 honoured, 0 violated, 0 with no contract checked; 3 where Syntology's instrument failed) · 1 unverified (of 4 harvested samples) · 4 pointer-only (licence)
• Generative Pre-Training from Molecules
  16 Sep 2021 1 repository listed
• Hierarchical graph neural nets can capture long-range interactions
  15 Jul 2021 1 repository listed Syntology official (archive's flag): 5 ran · 5 ran (of which 0 constructed an object rather than computing a result; 5 with no instrument failure: 0 honoured, 0 violated, 5 with no contract checked; 0 where Syntology's instrument failed) · 3 unverified (of 8 harvested samples)
• Generalization and Robustness Implications in Object-Centric Learning
  1 Jul 2021 1 repository listed Syntology official (archive's flag): 6 ran · 6 ran (of which 0 constructed an object rather than computing a result; 6 with no instrument failure: 0 honoured, 0 violated, 6 with no contract checked; 0 where Syntology's instrument failed) · 0 unverified (of 6 harvested samples)
• GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation Learning
  29 Jun 2021 1 repository listed
• On Graph Neural Network Ensembles for Large-Scale Molecular Property Prediction
  29 Jun 2021 1 repository listed
• LiteGEM: Lite Geometry Enhanced Molecular Representation Learning for Quantum Property Prediction
  28 Jun 2021 1 repository listed
• DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science
  27 Jun 2021 1 repository listed
• Dual-view Molecule Pre-training
  17 Jun 2021 1 repository listed
• Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks
  16 Jun 2021 1 repository listed
• Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond
  15 Jun 2021 1 repository listed Syntology 1 ran (of which 1 constructed an object rather than computing a result; 1 with no instrument failure: 0 honoured, 0 violated, 1 with no contract checked; 0 where Syntology's instrument failed) · 0 unverified; the one sample that ran constructed an object rather than computing a result (of 1 harvested sample) · 1 pointer-only (licence)
• Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformation
  14 Jun 2021 1 repository listed
• Artificial Intelligence in Drug Discovery: Applications and Techniques
  9 Jun 2021 1 repository listed
• Meta-Learning with Fewer Tasks through Task Interpolation
  4 Jun 2021 1 repository listed Syntology official (archive's flag): 1 ran · 1 ran (of which 1 constructed an object rather than computing a result; 1 with no instrument failure: 0 honoured, 0 violated, 1 with no contract checked; 0 where Syntology's instrument failed) · 0 unverified; the one sample that ran constructed an object rather than computing a result (of 1 harvested sample) · 1 pointer-only (licence)
• SpreadGNN: Serverless Multi-task Federated Learning for Graph Neural Networks
  4 Jun 2021 1 repository listed
• Multipath Graph Convolutional Neural Networks
  4 May 2021 1 repository listed
• Ranking Structured Objects with Graph Neural Networks
  18 Apr 2021 1 repository listed
• MEG: Generating Molecular Counterfactual Explanations for Deep Graph Networks
  16 Apr 2021 1 repository listed Syntology 1 ran (of which 0 constructed an object rather than computing a result; 1 with no instrument failure: 0 honoured, 0 violated, 1 with no contract checked; 0 where Syntology's instrument failed) · 1 unverified (of 2 harvested samples)
• Copolymer Informatics with Multi-Task Deep Neural Networks
  25 Mar 2021 1 repository listed
• Molecular Representation Learning by Leveraging Chemical Information
  15 Mar 2021 1 repository listed
• Structure-Enhanced Meta-Learning For Few-Shot Graph Classification
  5 Mar 2021 1 repository listed
• Assigning Confidence to Molecular Property Prediction
  23 Feb 2021 1 repository listed
• Molecular Contrastive Learning of Representations via Graph Neural Networks
  19 Feb 2021 1 repository listed
• Few-Shot Graph Learning for Molecular Property Prediction
  16 Feb 2021 1 repository listed
• Identity-aware Graph Neural Networks
  25 Jan 2021 1 repository listed
• Molecular machine learning with conformer ensembles
  15 Dec 2020 1 repository listed
• Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery
  2 Dec 2020 1 repository listed
• Bayesian Graph Neural Networks for Molecular Property Prediction
  25 Nov 2020 1 repository listed
• Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction
  23 Nov 2020 1 repository listed
• Explaining Deep Graph Networks with Molecular Counterfactuals
  9 Nov 2020 1 repository listed
• TrimNet: learning molecular representation from triplet messages for biomedicine
  4 Nov 2020 1 repository listed
• Controlled Molecule Generator for Optimizing Multiple Chemical Properties
  26 Oct 2020 1 repository listed Syntology official (archive's flag): 1 ran · 1 ran (of which 0 constructed an object rather than computing a result; 1 with no instrument failure: 1 honoured, 0 violated, 0 with no contract checked; 0 where Syntology's instrument failed) · 0 unverified (of 1 harvested sample)
• Learning Invariances in Neural Networks
  22 Oct 2020 1 repository listed
• Improving Graph Property Prediction with Generalized Readout Functions
  21 Sep 2020 1 repository listed
• Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties
  19 Aug 2020 1 repository listed Syntology official (archive's flag): 1 ran · 1 ran (of which 0 constructed an object rather than computing a result; 0 with no instrument failure: 0 honoured, 0 violated, 0 with no contract checked; 1 where Syntology's instrument failed) · 1 unverified (of 2 harvested samples)
• A community-powered search of machine learning strategy space to find NMR property prediction models
  13 Aug 2020 1 repository listed
• ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction
  7 Jul 2020 1 repository listed
• Wasserstein Embedding for Graph Learning
  16 Jun 2020 1 repository listed
• Uncertainty Quantification Using Neural Networks for Molecular Property Prediction
  20 May 2020 1 repository listed Syntology official (archive's flag): 4 ran · 4 ran (of which 0 constructed an object rather than computing a result; 4 with no instrument failure: 0 honoured, 0 violated, 4 with no contract checked; 0 where Syntology's instrument failed) · 2 unverified (of 6 harvested samples)
• Global Attention based Graph Convolutional Neural Networks for Improved Materials Property Prediction
  11 Mar 2020 1 repository listed
• Molecule Property Prediction and Classification with Graph Hypernetworks
  1 Feb 2020 1 repository listed Syntology 1 ran (of which 0 constructed an object rather than computing a result; 0 with no instrument failure: 0 honoured, 0 violated, 0 with no contract checked; 1 where Syntology's instrument failed) · 0 unverified (of 1 harvested sample) · 1 pointer-only (licence)
• Cross-modal representation alignment of molecular structure and perturbation-induced transcriptional profiles
  22 Nov 2019 1 repository listed
• Molecule Property Prediction Based on Spatial Graph Embedding
  22 Aug 2019 1 repository listed
• testRNN: Coverage-guided Testing on Recurrent Neural Networks
  20 Jun 2019 1 repository listed
• DScribe: Library of Descriptors for Machine Learning in Materials Science
  18 Apr 2019 1 repository listed
• MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction
  14 Nov 2018 1 repository listed
• Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning
  1 Nov 2018 1 repository listed
• Domain-Adversarial Multi-Task Framework for Novel Therapeutic Property Prediction of Compounds
  28 Sep 2018 1 repository listed
• BayesGrad: Explaining Predictions of Graph Convolutional Networks
  4 Jul 2018 1 repository listed Syntology official (archive's flag): 4 ran · 4 ran (of which 0 constructed an object rather than computing a result; 4 with no instrument failure: 0 honoured, 0 violated, 4 with no contract checked; 0 where Syntology's instrument failed) · 0 unverified (of 4 harvested samples)
• Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction
  7 Dec 2017 1 repository listed
• Interpretation of Semantic Tweet Representations
  4 Apr 2017 1 repository listed
• Interpreting the Syntactic and Social Elements of the Tweet Representations via Elementary Property Prediction Tasks
  15 Nov 2016 1 repository listed
• Heat Kernel Goes Topological
  16 Jul 2025 0 repositories listed
• Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures
  7 Jul 2025 0 repositories listed
• Combining Graph Neural Networks and Mixed Integer Linear Programming for Molecular Inference under the Two-Layered Model
  5 Jul 2025 0 repositories listed
• Large Language Model Agent for Modular Task Execution in Drug Discovery
  26 Jun 2025 0 repositories listed
• TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence
  26 Jun 2025 0 repositories listed Syntology 1 ran (of which 0 constructed an object rather than computing a result; 1 with no instrument failure: 0 honoured, 0 violated, 1 with no contract checked; 0 where Syntology's instrument failed) · 1 unverified (of 2 harvested samples) · 2 pointer-only (licence)
• A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools
  25 Jun 2025 0 repositories listed
• Pix2Geomodel: A Next-Generation Reservoir Geomodeling with Property-to-Property Translation
  21 Jun 2025 0 repositories listed
• GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining
  16 Jun 2025 0 repositories listed
• Information fusion strategy integrating pre-trained language model and contrastive learning for materials knowledge mining
  14 Jun 2025 0 repositories listed
• Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?
  12 Jun 2025 0 repositories listed
• BioLangFusion: Multimodal Fusion of DNA, mRNA, and Protein Language Models
  10 Jun 2025 0 repositories listed
• DualEquiNet: A Dual-Space Hierarchical Equivariant Network for Large Biomolecules
  10 Jun 2025 0 repositories listed
• Graph Neural Networks in Modern AI-aided Drug Discovery
  7 Jun 2025 0 repositories listed
• Recent Developments in GNNs for Drug Discovery
  2 Jun 2025 0 repositories listed
• Graph Positional Autoencoders as Self-supervised Learners
  29 May 2025 0 repositories listed
• Iterative Corpus Refinement for Materials Property Prediction Based on Scientific Texts
  27 May 2025 0 repositories listed
• Message-Passing State-Space Models: Improving Graph Learning with Modern Sequence Modeling
  24 May 2025 0 repositories listed
• AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery
  17 May 2025 0 repositories listed
• All You Need Is Synthetic Task Augmentation
  15 May 2025 0 repositories listed
• MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning
  15 May 2025 0 repositories listed
• Pure Component Property Estimation Framework Using Explainable Machine Learning Methods
  14 May 2025 0 repositories listed
• Quotient Complex Transformer (QCformer) for Perovskite Data Analysis
  14 May 2025 0 repositories listed
• Soft causal learning for generalized molecule property prediction: An environment perspective
  7 May 2025 0 repositories listed
• Multi-modal cascade feature transfer for polymer property prediction
  6 May 2025 0 repositories listed
• 34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
  5 May 2025 0 repositories listed
• BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models
  3 May 2025 0 repositories listed
• Sparse mixed linear modeling with anchor-based guidance for high-entropy alloy discovery
  29 Apr 2025 0 repositories listed
• Supervised Pretraining for Material Property Prediction
  27 Apr 2025 0 repositories listed
• Synergistic Benefits of Joint Molecule Generation and Property Prediction
  23 Apr 2025 0 repositories listed
• Generative Deep Learning Framework for Inverse Design of Fuels
  16 Apr 2025 0 repositories listed
• Leveraging Deep Operator Networks (DeepONet) for Acoustic Full Waveform Inversion (FWI)
  14 Apr 2025 0 repositories listed
• MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data
  12 Apr 2025 0 repositories listed
• On Large-scale Evaluation of Embedding Models for Knowledge Graph Completion
  11 Apr 2025 0 repositories listed
• Data Fusion of Deep Learned Molecular Embeddings for Property Prediction
  9 Apr 2025 0 repositories listed
• MLPROP -- an open interactive web interface for thermophysical property prediction with machine learning
  8 Apr 2025 0 repositories listed
• TxGemma: Efficient and Agentic LLMs for Therapeutics
  8 Apr 2025 0 repositories listed
• Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification
  3 Apr 2025 0 repositories listed
• Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites
  26 Mar 2025 0 repositories listed
• Discriminative protein sequence modelling with Latent Space Diffusion
  24 Mar 2025 0 repositories listed
• Predicting performance-related properties of refrigerant based on tailored small-molecule functional group contribution
  23 Mar 2025 0 repositories listed
• Machine Learning - Driven Materials Discovery: Unlocking Next-Generation Functional Materials -- A minireview
  22 Mar 2025 0 repositories listed
• Chem42: a Family of chemical Language Models for Target-aware Ligand Generation
  20 Mar 2025 0 repositories listed
• Lyra: An Efficient and Expressive Subquadratic Architecture for Modeling Biological Sequences
  20 Mar 2025 0 repositories listed
• MetaFAP: Meta-Learning for Frequency Agnostic Prediction of Metasurface Properties
  19 Mar 2025 0 repositories listed
• Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials
  18 Mar 2025 0 repositories listed
• A Materials Map Integrating Experimental and Computational Data via Graph-Based Machine Learning for Enhanced Materials Discovery
  10 Mar 2025 0 repositories listed
• A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery
  6 Mar 2025 0 repositories listed
• CrystalFramer: Rethinking the Role of Frames for SE(3)-Invariant Crystal Structure Modeling
  4 Mar 2025 0 repositories listed

Syntology lines on 12 of the papers shown; no Syntology record for the others (a paper without an arXiv id cannot be joined to the graph, and absence from the graph layer is not a recorded non-run). “Ran” means the sample executed on a synthesized fixture, not that the paper's result was reproduced; each line links to that paper's sample list. Syntology's record for this page has not changed since 2026-09-28, the first build that kept a record date for it; when this build read Syntology's graph is in the build record. For agents: get_harvested_code_for_paper(arxiv_id) lists each paper's samples; how to connect.