SongtaoLiu0823 / FusionRetroLinks
[ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
☆21Updated last year
Alternatives and similar repositories for FusionRetro
Users that are interested in FusionRetro are comparing it to the libraries listed below
Sorting:
- ☆49Updated 3 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆45Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- Chemical-Reaction-Aware Molecule Representation Learning☆81Updated 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
- ☆24Updated 3 years ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆32Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆44Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆22Updated 2 years ago
- ☆17Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- ☆14Updated 2 years ago
- ☆11Updated 4 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆53Updated 2 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆43Updated last year
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆43Updated 2 years ago
- ☆64Updated 4 years ago
- ☆25Updated 10 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆29Updated 2 years ago
- The official implementation of dual-view molecule pre-training.☆43Updated 4 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- generative model for drug discovery☆64Updated last month
- ☆64Updated 2 years ago
- ☆96Updated 5 months ago
- ☆51Updated last year