MolecularAI / ChemformerLinks
☆268Updated 5 months ago
Alternatives and similar repositories for Chemformer
Users that are interested in Chemformer are comparing it to the libraries listed below
Sorting:
- ☆160Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 7 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆342Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆196Updated last week
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆209Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆188Updated 4 years ago
- GEOM: Energy-annotated molecular conformations☆230Updated 3 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆176Updated 9 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆171Updated last year
- ☆70Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆287Updated last year
- ☆165Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆193Updated 2 years ago
- Transformer-based model for chemical reactions☆86Updated 4 months ago
- A single model for all your molecular design tasks☆147Updated 2 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- Trained caffe models☆94Updated last year
- ☆139Updated last month
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆76Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆335Updated last month
- Repository for MolFormer☆341Updated 4 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆350Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆124Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆267Updated 10 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆213Updated 3 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆71Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆159Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆307Updated last year