teslacool / UnifiedMolPretrain
Unified 2D and 3D Pre-Training of Molecular Representations
☆29Updated 2 years ago
Alternatives and similar repositories for UnifiedMolPretrain:
Users that are interested in UnifiedMolPretrain are comparing it to the libraries listed below
- ☆48Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 9 months ago
- ☆46Updated 2 years ago
- ☆63Updated 3 years ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆39Updated last year
- ☆44Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆40Updated last year
- ☆33Updated 10 months ago
- ☆46Updated 5 months ago
- ☆11Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)☆52Updated 8 months ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆31Updated 2 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆36Updated 4 months ago
- generative model for drug discovery☆58Updated last year
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆50Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆33Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated last year
- ☆62Updated 2 years ago
- Repo of pharmacophoric constrained heterogeneous-graph-transformer☆15Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- coming soon☆28Updated last year
- Papers about Structure-based Drug Design (SBDD)☆92Updated last month
- ☆74Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆46Updated 2 years ago
- ☆32Updated 3 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 10 months ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆77Updated 9 months ago