Skip to content
conftrace_

molecular representation

83 papers

Explore in graph

Co-occurring keywords · papers mentioning both

graph neural network (30) drug discovery (20) contrastive learning (16) self-supervised learning (13) molecular property prediction (12) molecular representation learning (10) property prediction (10) molecular graph (9) molecule representation (7) multimodal learning (7)

Papers

Can Molecular Evolution Mechanism Enhance Molecular Representation? AAAI 2026 DS-ProGen: A Dual-Structure Deep Language Model for Functional Protein Design AAAI 2026 TRACE: Transformation-Aware Graph Refinement for Reaction Condition Prediction AAAI 2026 3D Denoisers Are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation AAAI 2025 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery ICLR 2025 Automatic Annotation Augmentation Boosts Translation between Molecules and Natural Language NAACL 2025 Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations AAAI 2025 Bridging Molecular Graphs and Large Language Models AAAI 2025 CheapNet: Cross-attention on Hierarchical representations for Efficient protein-ligand binding Affinity Prediction ICLR 2025 DrugHash: Hashing Based Contrastive Learning for Virtual Screening AAAI 2025 Enhancing LLM-Based Molecular Captioning with Molecular Fingerprints IJCNLP 2025 Equivariant Masked Position Prediction for Efficient Molecular Representation ICLR 2025 Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models ICLR 2025 FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction EMNLP 2025 GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation AAAI 2025 gRNAde: Geometric Deep Learning for 3D RNA inverse design ICLR 2025 How Aligned Are Unimodal Language and Graph Encodings of Chemical Molecules? IJCNLP 2025 Improving Chemical Understanding of LLMs via SMILES Parsing EMNLP 2025 InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery COLING 2025 KGCL: Knowledge-Enhanced Graph Contrastive Learning for Retrosynthesis Prediction Based on Molecular Graph Editing IJCAI 2025 Learning Molecular Representation in a Cell ICLR 2025 M^2LLM: Multi-view Molecular Representation Learning with Large Language Models IJCAI 2025 MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025 MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra ICLR 2025 MORE: Molecule Pretraining with Multi-Level Pretext Task AAAI 2025