Browse State-of-the-Art › Molecular Property Prediction › Papers, page 3

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 3 of 4: papers 201 to 300 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.

• Combining Graph Neural Networks and Mixed Integer Linear Programming for Molecular Inference under the Two-Layered Model
  5 Jul 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)
• BioLangFusion: Multimodal Fusion of DNA, mRNA, and Protein Language Models
  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
• 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
• 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
• Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification
  3 Apr 2025 0 repositories listed
• Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials
  18 Mar 2025 0 repositories listed
• A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery
  6 Mar 2025 0 repositories listed
• Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks
  20 Feb 2025 0 repositories listed
• Knowledge-aware contrastive heterogeneous molecular graph learning
  17 Feb 2025 0 repositories listed
• Locally-Deployed Chain-of-Thought (CoT) Reasoning Model in Chemical Engineering: Starting from 30 Experimental Data
  17 Feb 2025 0 repositories listed
• Mol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilization
  5 Feb 2025 0 repositories listed
• FragmentNet: Adaptive Graph Fragmentation for Graph-to-Sequence Molecular Representation Learning
  3 Feb 2025 0 repositories listed
• MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability
  30 Jan 2025 0 repositories listed
• Can Molecular Evolution Mechanism Enhance Molecular Representation?
  27 Jan 2025 0 repositories listed
• Evaluating multiple models using labeled and unlabeled data
  21 Jan 2025 0 repositories listed
• Dual-Modality Representation Learning for Molecular Property Prediction
  11 Jan 2025 0 repositories listed
• Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery
  1 Jan 2025 0 repositories listed
• Revisiting Graph Neural Networks on Graph-level Tasks: Comprehensive Experiments, Analysis, and Improvements
  1 Jan 2025 0 repositories listed
• Investigating Graph Neural Networks and Classical Feature-Extraction Techniques in Activity-Cliff and Molecular Property Prediction
  20 Nov 2024 0 repositories listed
• Two-Stage Pretraining for Molecular Property Prediction in the Wild
  5 Nov 2024 0 repositories listed
• Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery
  28 Oct 2024 0 repositories listed
• KA-GNN: Kolmogorov-Arnold Graph Neural Networks for Molecular Property Prediction
  15 Oct 2024 0 repositories listed
• UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
  14 Oct 2024 0 repositories listed
• WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction
  13 Oct 2024 0 repositories listed Syntology 3 ran (of which 0 constructed an object rather than computing a result; 3 with no instrument failure: 0 honoured, 1 violated, 2 with no contract checked; 0 where Syntology's instrument failed) · 0 unverified (of 3 harvested samples) · 3 pointer-only (licence)
• TapWeight: Reweighting Pretraining Objectives for Task-Adaptive Pretraining
  13 Oct 2024 0 repositories listed
• Scalable Multi-Task Transfer Learning for Molecular Property Prediction
  1 Oct 2024 0 repositories listed
• Task Addition in Multi-Task Learning by Geometrical Alignment
  25 Sep 2024 0 repositories listed
• Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
  24 Sep 2024 0 repositories listed
• Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure
  23 Sep 2024 0 repositories listed
• Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models
  19 Sep 2024 0 repositories listed
• Regression with Large Language Models for Materials and Molecular Property Prediction
  9 Sep 2024 0 repositories listed
• CrysAtom: Distributed Representation of Atoms for Crystal Property Prediction
  7 Sep 2024 0 repositories listed
• Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design
  21 Aug 2024 0 repositories listed
• Advancements in Molecular Property Prediction: A Survey of Single and Multimodal Approaches
  18 Aug 2024 0 repositories listed
• SMILES-Mamba: Chemical Mamba Foundation Models for Drug ADMET Prediction
  11 Aug 2024 0 repositories listed
• Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs
  8 Aug 2024 0 repositories listed
• GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs
  2 Aug 2024 0 repositories listed
• Distribution Learning for Molecular Regression
  30 Jul 2024 0 repositories listed
• Graph Residual based Method for Molecular Property Prediction
  27 Jul 2024 0 repositories listed
• Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances
  15 Jul 2024 0 repositories listed
• Pre-training with Fractional Denoising to Enhance Molecular Property Prediction
  14 Jul 2024 0 repositories listed
• Token-Mol 1.0: Tokenized drug design with large language model
  10 Jul 2024 0 repositories listed
• MolTRES: Improving Chemical Language Representation Learning for Molecular Property Prediction
  9 Jul 2024 0 repositories listed
• Scaffold Splits Overestimate Virtual Screening Performance
  2 Jun 2024 0 repositories listed
• Sheaf HyperNetworks for Personalized Federated Learning
  31 May 2024 0 repositories listed
• Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction
  30 May 2024 0 repositories listed
• Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models
  25 May 2024 0 repositories listed
• GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices
  23 May 2024 0 repositories listed
• Hybrid Quantum Graph Neural Network for Molecular Property Prediction
  8 May 2024 0 repositories listed
• Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints
  10 Mar 2024 0 repositories listed
• BBA: Bi-Modal Behavioral Alignment for Reasoning with Large Vision-Language Models
  21 Feb 2024 0 repositories listed
• An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning
  20 Feb 2024 0 repositories listed
• Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey
  11 Feb 2024 0 repositories listed
• Graph Multi-Similarity Learning for Molecular Property Prediction
  31 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
• 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
• 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
• Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds
  25 Oct 2023 0 repositories listed
• In-Context Learning for Few-Shot Molecular Property Prediction
  13 Oct 2023 0 repositories listed
• Atom-Motif Contrastive Transformer for Molecular Property Prediction
  11 Oct 2023 0 repositories listed
• PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry
  8 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
• 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
• 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
• CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations
  25 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
• Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations
  2 Jun 2023 0 repositories listed
• Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning
  22 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
• HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations
  27 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
• MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning
  20 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
• 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
• A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning
  3 Nov 2022 0 repositories listed

Syntology lines on 3 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.