SeulLee05 / GEAMLinks
Official code repository for the paper Drug Discovery with Dynamic Goal-aware Fragments (ICML 2024)
☆13Updated 11 months ago
Alternatives and similar repositories for GEAM
Users that are interested in GEAM are comparing it to the libraries listed below
Sorting:
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆39Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆43Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- [AAAI'24] DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization☆16Updated last year
- A curated list of papers related to molecular diffusion models.☆52Updated 2 months ago
- ☆13Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆38Updated 4 months ago
- The official implementation of dual-view molecule pre-training.☆42Updated 3 years ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆48Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆65Updated 2 years ago
- PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).☆21Updated 4 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆21Updated last year
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆30Updated last year
- ☆33Updated 5 months ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆31Updated 11 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆65Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆54Updated last year
- [ICLR 2023] Learnable Randomness Injection (LRI) for interpretable Geometric Deep Learning.☆24Updated 2 years ago
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Updated 2 years ago
- InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery (COLING 2025)☆48Updated 8 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)☆92Updated 2 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆40Updated 11 months ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆38Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆27Updated last month
- [NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".☆31Updated 2 weeks ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆47Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆80Updated 2 months ago