molecule representation

Atomas: Hierarchical Adaptive Alignment on Molecule-Text for Unified Molecule Understanding and Generation ICLR 2025 DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training ICLR 2025 MORE: Molecule Pretraining with Multi-Level Pretext Task AAAI 2025 Pre-Training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck AAAI 2025 BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning ACL 2024 Lost in Translation: Chemical Language Models and the Misunderstanding of Molecule Structures EMNLP 2024 S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search NeurIPS 2024 A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining ICML 2023 FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning ICML 2023 Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion NeurIPS 2023 N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules NeurIPS 2019 Self-Attention Based Molecule Representation for Predicting Drug-Target Interaction MLHC 2019 Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network NeurIPS 2017