AspirinCode / papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
☆737Updated 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.☆412Updated last week
- A Euclidean diffusion model for structure-based drug design.☆392Updated 3 weeks ago
- Awesome papers related to generative molecular modeling and design.☆319Updated 2 months ago
- ☆318Updated 10 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆821Updated 2 weeks ago
- Benchmarks for generative chemistry☆431Updated last year
- ☆346Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆487Updated last year
- Practical Cheminformatics Tutorials☆878Updated this week
- Machine Learning in Drug Discovery Resources 2024☆193Updated 3 weeks ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆429Updated 3 months ago
- Official Repository for the Uni-Mol Series Methods☆779Updated last month
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆624Updated 8 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆211Updated last year
- Molecular Processing Made Easy.☆477Updated 8 months ago
- AI-powered ab initio biomolecular dynamics simulation☆464Updated this week
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆324Updated 2 years ago
- Repository for MolFormer☆283Updated last year
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆308Updated 3 years ago
- ☆193Updated 5 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆318Updated 10 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆711Updated last month
- A deep learning framework for molecular docking☆665Updated 2 months ago
- Cloud-based molecular simulations for everyone☆414Updated 3 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆492Updated 3 weeks ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆279Updated 9 months ago
- Colab Notebooks covering deep learning tools for biomolecular structure prediction and design☆324Updated last month
- Plausibility checks for generated molecule poses.☆254Updated 3 weeks ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,172Updated 5 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆264Updated last year