Browse State-of-the-Art › Property Prediction › Papers, page 6

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 6 of 7: papers 501 to 600 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.

• Neural Slot Interpreters: Grounding Object Semantics in Emergent Slot Representations
  2 Feb 2024 0 repositories listed
• Graph Multi-Similarity Learning for Molecular Property Prediction
  31 Jan 2024 0 repositories listed
• ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction
  22 Jan 2024 0 repositories listed
• Graph-level Protein Representation Learning by Structure Knowledge Refinement
  5 Jan 2024 0 repositories listed
• Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction
  29 Dec 2023 0 repositories listed
• AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy
  28 Dec 2023 0 repositories listed
• Molecular Property Prediction Based on Graph Structure Learning
  28 Dec 2023 0 repositories listed
• Pre-training of Molecular GNNs via Conditional Boltzmann Generator
  20 Dec 2023 0 repositories listed
• Bridging the Semantic-Numerical Gap: A Numerical Reasoning Method of Cross-modal Knowledge Graph for Material Property Prediction
  15 Dec 2023 0 repositories listed
• SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction
  12 Dec 2023 0 repositories listed
• Provable Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More
  5 Dec 2023 0 repositories listed Syntology 22 ran (of which 1 constructed an object rather than computing a result; 19 with no instrument failure: 0 honoured, 0 violated, 19 with no contract checked; 3 where Syntology's instrument failed) · 9 unverified (of 31 harvested samples) · 4 pointer-only (licence)
• MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures
  28 Nov 2023 0 repositories listed
• GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks
  28 Nov 2023 0 repositories listed
• Multiparameter Persistent Homology for Molecular Property Prediction
  17 Nov 2023 0 repositories listed
• Sliced Denoising: A Physics-Informed Molecular Pre-Training Method
  3 Nov 2023 0 repositories listed
• Attacking Graph Neural Networks with Bit Flips: Weisfeiler and Lehman Go Indifferent
  2 Nov 2023 0 repositories listed
• Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds
  25 Oct 2023 0 repositories listed
• Conformal Drug Property Prediction with Density Estimation under Covariate Shift
  18 Oct 2023 0 repositories listed
• Protein 3D Graph Structure Learning for Robust Structure-based Protein Property Prediction
  14 Oct 2023 0 repositories listed
• In-Context Learning for Few-Shot Molecular Property Prediction
  13 Oct 2023 0 repositories listed
• ADMEOOD: Out-of-Distribution Benchmark for Drug Property Prediction
  11 Oct 2023 0 repositories listed
• Atom-Motif Contrastive Transformer for Molecular Property Prediction
  11 Oct 2023 0 repositories listed
• On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
  10 Oct 2023 0 repositories listed
• PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry
  8 Oct 2023 0 repositories listed
• Molecule Design by Latent Prompt Transformer
  5 Oct 2023 0 repositories listed
• 3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information
  28 Sep 2023 0 repositories listed
• Language models in molecular discovery
  28 Sep 2023 0 repositories listed
• GPT-MolBERTa: GPT Molecular Features Language Model for molecular property prediction
  20 Sep 2023 0 repositories listed
• 3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation
  8 Sep 2023 0 repositories listed
• Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction
  1 Sep 2023 0 repositories listed
• Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction
  25 Aug 2023 0 repositories listed
• May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations
  24 Aug 2023 0 repositories listed
• On Data Imbalance in Molecular Property Prediction with Pre-training
  17 Aug 2023 0 repositories listed
• Is Self-Supervised Pretraining Good for Extrapolation in Molecular Property Prediction?
  16 Aug 2023 0 repositories listed
• Evaluating the diversity and utility of materials proposed by generative models
  9 Aug 2023 0 repositories listed
• ChatMOF: An Autonomous AI System for Predicting and Generating Metal-Organic Frameworks
  1 Aug 2023 0 repositories listed
• Current Methods for Drug Property Prediction in the Real World
  25 Jul 2023 0 repositories listed
• CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations
  25 Jul 2023 0 repositories listed
• Interpretable Ensemble Learning for Materials Property Prediction with Classical Interatomic Potentials: Carbon as an Example
  24 Jul 2023 0 repositories listed
• Extracting Molecular Properties from Natural Language with Multimodal Contrastive Learning
  22 Jul 2023 0 repositories listed
• Structural Property Prediction
  5 Jul 2023 0 repositories listed
• Variational Autoencoding Molecular Graphs with Denoising Diffusion Probabilistic Model
  2 Jul 2023 0 repositories listed
• Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction?
  30 Jun 2023 0 repositories listed
• Accelerating Molecular Graph Neural Networks via Knowledge Distillation
  26 Jun 2023 0 repositories listed
• Beyond Chemical Language: A Multimodal Approach to Enhance Molecular Property Prediction
  22 Jun 2023 0 repositories listed
• Self-supervised Learning and Graph Classification under Heterophily
  14 Jun 2023 0 repositories listed
• MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning
  13 Jun 2023 0 repositories listed
• Simplicial Message Passing for Chemical Property Prediction
  9 Jun 2023 0 repositories listed
• A Crystal-Specific Pre-Training Framework for Crystal Material Property Prediction
  8 Jun 2023 0 repositories listed
• Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations
  2 Jun 2023 0 repositories listed
• Set-based Neural Network Encoding Without Weight Tying
  26 May 2023 0 repositories listed
• Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning
  22 May 2023 0 repositories listed
• Chemellia: An Ecosystem for Atomistic Scientific Machine Learning
  19 May 2023 0 repositories listed
• Evaluating the roughness of structure-property relationships using pretrained molecular representations
  14 May 2023 0 repositories listed
• A Kriging-Random Forest Hybrid Model for Real-time Ground Property Prediction during Earth Pressure Balance Shield Tunneling
  9 May 2023 0 repositories listed
• Knowledge graph-enhanced molecular contrastive learning with functional prompt
  4 May 2023 0 repositories listed
• MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction
  3 May 2023 0 repositories listed
• 3D Molecular Geometry Analysis with 2D Graphs
  1 May 2023 0 repositories listed
• Towards Unified AI Drug Discovery with Multiple Knowledge Modalities
  17 Apr 2023 0 repositories listed
• A Comprehensive and Versatile Multimodal Deep Learning Approach for Predicting Diverse Properties of Advanced Materials
  29 Mar 2023 0 repositories listed
• HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations
  27 Mar 2023 0 repositories listed
• Geometric Deep Learning for Molecular Crystal Structure Prediction
  17 Mar 2023 0 repositories listed
• QUBO-inspired Molecular Fingerprint for Chemical Property Prediction
  17 Mar 2023 0 repositories listed
• Molecular Property Prediction by Semantic-invariant Contrastive Learning
  13 Mar 2023 0 repositories listed
• Deep Learning Methods for Small Molecule Drug Discovery: A Survey
  1 Mar 2023 0 repositories listed
• Hybrid machine-learned homogenization: Bayesian data mining and convolutional neural networks
  24 Feb 2023 0 repositories listed
• Likelihood Annealing: Fast Calibrated Uncertainty for Regression
  21 Feb 2023 0 repositories listed
• Graph Neural Networks Go Forward-Forward
  10 Feb 2023 0 repositories listed
• An Investigation into Pre-Training Object-Centric Representations for Reinforcement Learning
  9 Feb 2023 0 repositories listed
• Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction
  3 Feb 2023 0 repositories listed
• Complete Neural Networks for Complete Euclidean Graphs
  31 Jan 2023 0 repositories listed
• Reprogramming Pretrained Language Models for Protein Sequence Representation Learning
  5 Jan 2023 0 repositories listed
• MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning
  20 Dec 2022 0 repositories listed
• Material Property Prediction using Graphs based on Generically Complete Isometry Invariants
  19 Dec 2022 0 repositories listed
• Coordinating Cross-modal Distillation for Molecular Property Prediction
  30 Nov 2022 0 repositories listed
• Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry
  25 Nov 2022 0 repositories listed
• Invariance-Aware Randomized Smoothing Certificates
  25 Nov 2022 0 repositories listed
• Molecular Joint Representation Learning via Multi-modal Information
  25 Nov 2022 0 repositories listed
• An ensemble of VisNet, Transformer-M, and pretraining models for molecular property prediction in OGB Large-Scale Challenge @ NeurIPS 2022
  23 Nov 2022 0 repositories listed
• Supervised Pretraining for Molecular Force Fields and Properties Prediction
  23 Nov 2022 0 repositories listed
• Equivariant Networks for Crystal Structures
  15 Nov 2022 0 repositories listed
• A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning
  3 Nov 2022 0 repositories listed
• Leveraging Orbital Information and Atomic Feature in Deep Learning Model
  29 Oct 2022 0 repositories listed
• Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties
  26 Oct 2022 0 repositories listed
• 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
• Low-cost machine learning approach to the prediction of transition metal phosphor excited state properties
  18 Sep 2022 0 repositories listed
• Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering
  15 Sep 2022 0 repositories listed
• Graph Neural Networks for Molecules
  12 Sep 2022 0 repositories listed
• SPT-NRTL: A physics-guided machine learning model to predict thermodynamically consistent activity coefficients
  9 Sep 2022 0 repositories listed
• Grouping-matrix based Graph Pooling with Adaptive Number of Clusters
  7 Sep 2022 0 repositories listed
• Cloud-Based Real-Time Molecular Screening Platform with MolFormer
  13 Aug 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
• Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data
  6 Jul 2022 0 repositories listed
• Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction
  6 Jul 2022 0 repositories listed
• Affinity-Aware Graph Networks
  23 Jun 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

Syntology lines on 1 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.