conftrace_

molecular representation

64 papers

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Co-occurring keywords

graph neural network (3962) drug discovery (119) molecular property prediction (84) contrastive learning (4032) molecular representation learning (25) property prediction (38) molecular graph (58) molecule representation (11) self-supervised learning (3777) transfer learning (5449)

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
KGCL: Knowledge-Enhanced Graph Contrastive Learning for Retrosynthesis Prediction Based on Molecular Graph Editing IJCAI 2025
How Aligned Are Unimodal Language and Graph Encodings of Chemical Molecules? AACL 2025
MTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction IJCAI 2025
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation AAAI 2025
How Aligned Are Unimodal Language and Graph Encodings of Chemical Molecules? IJCNLP 2025
M^2LLM: Multi-view Molecular Representation Learning with Large Language Models IJCAI 2025
Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery CVPR 2025
3D Denoisers Are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation AAAI 2025
Automatic Annotation Augmentation Boosts Translation between Molecules and Natural Language NAACL 2025
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations AAAI 2025
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction EMNLP 2025
Rethinking NLP for Chemistry: A Critical Look at the USPTO Benchmark EMNLP 2025
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025
Improving Chemical Understanding of LLMs via SMILES Parsing EMNLP 2025
Bridging Molecular Graphs and Large Language Models AAAI 2025
InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery COLING 2025
DrugHash: Hashing Based Contrastive Learning for Virtual Screening AAAI 2025
Pre-Training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck AAAI 2025
Enhancing LLM-Based Molecular Captioning with Molecular Fingerprints IJCNLP 2025
MORE: Molecule Pretraining with Multi-Level Pretext Task AAAI 2025
SALSA: Semantically-Aware Latent Space Autoencoder AAAI 2024
Uncertainty-Aware Yield Prediction with Multimodal Molecular Features AAAI 2024