AspirinCode / papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
☆792Updated this week
Alternatives and similar repositories for papers-for-molecular-design-using-DL:
Users that are interested in papers-for-molecular-design-using-DL are comparing it to the libraries listed below
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆477Updated last month
- Official Repository for the Uni-Mol Series Methods☆843Updated last week
- Awesome papers related to generative molecular modeling and design.☆323Updated 4 months ago
- A Euclidean diffusion model for structure-based drug design.☆414Updated 2 months ago
- Repository for MolFormer☆308Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆506Updated 2 months ago
- AI-powered ab initio biomolecular dynamics simulation☆501Updated 2 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆739Updated 3 months ago
- Benchmarks for generative chemistry☆446Updated last year
- ☆318Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,233Updated this week
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆854Updated last month
- ☆351Updated last year
- A deep learning framework for molecular docking☆710Updated last week
- Machine Learning in Drug Discovery Resources 2024☆209Updated last week
- Colab Notebooks covering deep learning tools for biomolecular structure prediction and design☆373Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆289Updated last year
- Tutorials to learn how to work with the RDKit☆284Updated 2 years ago
- ☆496Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆332Updated last year
- Practical Cheminformatics Tutorials☆972Updated 2 weeks ago
- A curated list of resources for machine learning for small-molecule drug discovery☆219Updated last year
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆653Updated 10 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆277Updated 2 years ago
- Explainer for black box models that predict molecule properties☆328Updated this week
- Public RFDiffusionAA repo☆390Updated 10 months ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆446Updated 6 months ago
- Molecular Processing Made Easy.☆492Updated 10 months ago
- ☆372Updated 3 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆522Updated 3 weeks ago