| Uncovering Neural Scaling Laws in Molecular Representation Learning | Sep 15, 2023 | molecular representationRepresentation Learning | CodeCode Available | 1 |
| 3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation | Sep 8, 2023 | DenoisingKnowledge Distillation | —Unverified | 0 |
| Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction | Sep 1, 2023 | 3D geometryMolecular Property Prediction | —Unverified | 0 |
| Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction | Aug 25, 2023 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 |
| May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations | Aug 24, 2023 | Atomic ForcesDenoising | —Unverified | 0 |
| GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text | Aug 14, 2023 | Drug DiscoveryImage Captioning | CodeCode Available | 1 |
| Fractional Denoising for 3D Molecular Pre-training | Jul 20, 2023 | DenoisingDrug Discovery | CodeCode Available | 1 |
| Multimodal Molecular Pretraining via Modality Blending | Jul 12, 2023 | Drug Discoverymolecular representation | —Unverified | 0 |
| Molecular geometric deep learning | Jun 22, 2023 | Deep LearningMolecular Property Prediction | CodeCode Available | 0 |
| MUBen: Benchmarking the Uncertainty of Molecular Representation Models | Jun 14, 2023 | BenchmarkingDrug Discovery | CodeCode Available | 0 |
| MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning | Jun 13, 2023 | DiversityDrug Discovery | —Unverified | 0 |
| Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction | Jun 8, 2023 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations | Jun 2, 2023 | Contrastive LearningKnowledge Graphs | —Unverified | 0 |
| Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning | May 22, 2023 | Molecular Property Predictionmolecular representation | —Unverified | 0 |
| Mol-PECO: a deep learning model to predict human olfactory perception from molecular structures | May 21, 2023 | molecular representationRetrieval | —Unverified | 0 |
| Generation of 3D Molecules in Pockets via Language Model | May 17, 2023 | 3D Molecule GenerationDrug Design | —Unverified | 0 |
| Evaluating the roughness of structure-property relationships using pretrained molecular representations | May 14, 2023 | molecular representationProperty Prediction | —Unverified | 0 |
| Knowledge graph-enhanced molecular contrastive learning with functional prompt | May 4, 2023 | Contrastive LearningDrug Design | —Unverified | 0 |
| Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation | Apr 27, 2023 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction | Apr 24, 2023 | Drug DiscoveryModel Selection | CodeCode Available | 3 |
| SELFormer: Molecular Representation Learning via SELFIES Language Models | Apr 10, 2023 | Dimensionality ReductionDrug Discovery | CodeCode Available | 1 |
| InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems | Apr 8, 2023 | molecular representationRepresentation Learning | CodeCode Available | 1 |
| HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations | Mar 27, 2023 | Molecular DockingMolecular Property Prediction | —Unverified | 0 |
| Learning Harmonic Molecular Representations on Riemannian Manifold | Mar 27, 2023 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Molecular Property Prediction by Semantic-invariant Contrastive Learning | Mar 13, 2023 | Contrastive LearningDrug Design | —Unverified | 0 |
