MolecularAI / ChemformerLinks
☆275Updated 6 months ago
Alternatives and similar repositories for Chemformer
Users that are interested in Chemformer are comparing it to the libraries listed below
Sorting:
- ☆162Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 8 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆349Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆199Updated last month
- GEOM: Energy-annotated molecular conformations☆235Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆212Updated 2 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
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆177Updated 10 months ago
- A single model for all your molecular design tasks☆151Updated last month
- Transformer-based model for chemical reactions☆87Updated 6 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆177Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆356Updated last year
- Repository for MolFormer☆356Updated last month
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆296Updated last year
- ☆169Updated 3 years ago
- Awesome papers related to generative molecular modeling and design.☆336Updated 3 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆128Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆196Updated 2 years ago
- Python wrapper for the IBM RXN for Chemistry API☆219Updated last month
- active learning for accelerated high-throughput virtual screening☆194Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆308Updated last year
- ☆71Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆228Updated last month
- ☆143Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆217Updated 4 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆127Updated last month
- ☆51Updated 4 years ago