A4Bio / MotifRetro
The official implementation of the paper "MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing".
☆10Updated last year
Related projects: ⓘ
- Official implementation of the paper "DiffSDS: A Language Diffusion Model for Protein Backbone Inpainting under Geometric Conditions and …☆11Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆37Updated 10 months ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆44Updated 10 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆19Updated last month
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆40Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆59Updated 4 months ago
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆20Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆11Updated last year
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆84Updated last year
- Multimodal learning for chemical domain, with SMILES and properties.☆27Updated last week
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated 7 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆59Updated 5 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆30Updated 5 months ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆24Updated 6 months ago
- The official implementation of the ICLR'24 paper RDesign: Hierarchical Data-efficient Representation Learning for Tertiary Structure-base…☆35Updated 3 weeks ago
- ☆40Updated 2 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆47Updated last year
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆59Updated last month
- ☆46Updated 3 months ago
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆9Updated 3 months ago
- ☆53Updated 3 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆23Updated 2 weeks ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆31Updated last month
- ☆11Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆31Updated 3 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆36Updated last month
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆32Updated 3 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆32Updated last week
- Code for ICML 2024 paper "Learning to Predict Mutational Effects of Protein-Protein Interactions by Microenvironment-aware Hierarchical P…☆27Updated 2 months ago
- Code for Pre-training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction (https://arxiv.org/abs/2301.12068)☆38Updated last year