dengjianyuan / Respite_MPPLinks
☆28Updated 2 years ago
Alternatives and similar repositories for Respite_MPP
Users that are interested in Respite_MPP are comparing it to the libraries listed below
Sorting:
- ☆64Updated 4 years ago
- ☆64Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆29Updated 2 years ago
- 3D_Molecular_Generation☆103Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- ☆49Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆201Updated 10 months ago
- ☆38Updated 2 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
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆79Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- structure-based explanation methods☆28Updated last year
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Updated 4 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆57Updated last week
- Retrosynthesis prediction for organic molecules with LocalRetro☆104Updated last year
- Transformer-based model for chemical reactions☆90Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- Papers about Structure-based Drug Design (SBDD)☆137Updated 3 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆60Updated 3 years ago
- ☆164Updated 2 years ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆32Updated last year
- ☆20Updated last year
- ☆69Updated 2 years ago