3d molecular structure

3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling ICLR 2025 DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training ICLR 2025 Enhancing Molecular Representation Learning Through the Combination of 3D and 2D Graph Machine Learning (Student Abstract) AAAI 2025 MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra ICLR 2025 Conditional Synthesis of 3D Molecules with Time Correction Sampler NeurIPS 2024 Equivariant Neural Diffusion for Molecule Generation NeurIPS 2024 Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation AAAI 2024 Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks ICLR 2024 SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning NeurIPS 2024 Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D ICML 2023 Fractional Denoising for 3D Molecular Pre-training ICML 2023 MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation ICML 2023 Molformer: Motif-Based Transformer on 3D Heterogeneous Molecular Graphs AAAI 2023 One Transformer Can Understand Both 2D & 3D Molecular Data ICLR 2023 Pre-training via Denoising for Molecular Property Prediction ICLR 2023 Uni-Mol: A Universal 3D Molecular Representation Learning Framework ICLR 2023 3D Infomax improves GNNs for Molecular Property Prediction ICML 2022 An Autoregressive Flow Model for 3D Molecular Geometry Generation from Scratch ICLR 2022 Equivariant Diffusion for Molecule Generation in 3D ICML 2022 Predicting Molecular Conformation via Dynamic Graph Score Matching NeurIPS 2021 DeepNose: Using artificial neural networks to represent the space of odorants ICML 2019