SongtaoLiu0823 / FusionRetroLinks
[ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
☆21Updated 10 months ago
Alternatives and similar repositories for FusionRetro
Users that are interested in FusionRetro are comparing it to the libraries listed below
Sorting:
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆32Updated 11 months ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆41Updated 11 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- ☆48Updated 3 years 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 ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆21Updated last year
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago
- ☆13Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆43Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- ☆24Updated 2 years ago
- A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text☆32Updated 2 months ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆53Updated last year
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆42Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆65Updated 2 years ago
- The official implementation of dual-view molecule pre-training.☆42Updated 3 years ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆38Updated 4 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated 11 months ago
- generative model for drug discovery☆64Updated last month
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆55Updated 7 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆50Updated last year
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆31Updated last year
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- ☆51Updated last year
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆29Updated 2 years ago