molecular representation

MTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction IJCAI 2025 Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery CVPR 2025 Pre-Training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck AAAI 2025 Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling, and Zero-Shot Transfer ICLR 2025 Rethinking NLP for Chemistry: A Critical Look at the USPTO Benchmark EMNLP 2025 RetroInText: A Multimodal Large Language Model Enhanced Framework for Retrosynthetic Planning via In-Context Representation Learning ICLR 2025 SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision ICLR 2025 A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery EMNLP 2024 An Image-enhanced Molecular Graph Representation Learning Framework IJCAI 2024 A Plug-and-Play Quaternion Message-Passing Module for Molecular Conformation Representation AAAI 2024 A probability contrastive learning framework for 3D molecular representation learning NeurIPS 2024 BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning ACL 2024 GeoMFormer: A General Architecture for Geometric Molecular Representation Learning ICML 2024 Knowledge Enhanced Representation Learning for Drug Discovery AAAI 2024 Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks ICLR 2024 Lost in Translation: Chemical Language Models and the Misunderstanding of Molecule Structures EMNLP 2024 MANDREL: Modular Reinforcement Learning Pipelines for Material Discovery AAAI 2024 Moleco: Molecular Contrastive Learning with Chemical Language Models for Molecular Property Prediction EMNLP 2024 MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts AAAI 2024 Multimodal Molecular Pretraining via Modality Blending ICLR 2024 Removing Biases from Molecular Representations via Information Maximization ICLR 2024 SALSA: Semantically-Aware Latent Space Autoencoder AAAI 2024 Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment ICLR 2024 S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search NeurIPS 2024 SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning NeurIPS 2024