AzureLeon1 / MolSpectraLinks
[ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"
☆16Updated 6 months ago
Alternatives and similar repositories for MolSpectra
Users that are interested in MolSpectra are comparing it to the libraries listed below
Sorting:
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆26Updated last month
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆26Updated 6 months ago
- Serializing molecule 3D structures☆14Updated 11 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆53Updated 3 weeks ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆37Updated 7 months ago
- Official repository for MolCRAFT series☆125Updated 2 weeks ago
- ☆15Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆27Updated 10 months ago
- ☆17Updated last year
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆47Updated 4 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆15Updated 4 months ago
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆11Updated last year
- ☆47Updated 2 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- Triplet Graph Transformer☆48Updated last month
- ☆41Updated 2 weeks ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆56Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆75Updated last year
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆21Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Multimodal Pretraining for Unsupervised Protein Representation Learning☆22Updated last year
- ☆26Updated last year
- ☆19Updated last year
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025☆16Updated this week
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆29Updated 2 weeks ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆23Updated 8 months ago