mehradans92 / dZiner
Chemist AI Agent for Rational Inverse Design of Materials
☆14Updated this week
Alternatives and similar repositories for dZiner:
Users that are interested in dZiner are comparing it to the libraries listed below
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆87Updated 6 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆71Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆66Updated this week
- A package for all physics based/related models☆43Updated 4 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 8 months ago
- Prediction molecular structure from NMR spectra☆24Updated 9 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆19Updated 7 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆21Updated 2 months ago
- EPFL CH-457 "AI for chemistry"☆161Updated 8 months ago
- Molecular Library Toolbox☆56Updated 2 months ago
- ☆28Updated 5 months ago
- A benchmark dataset for polymer informatics.☆58Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆44Updated 2 weeks ago
- ☆41Updated last month
- ☆17Updated 9 months ago
- ☆113Updated 4 months ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆73Updated 4 months ago
- Repository of the data for PLUMED Masterclass 22.3☆12Updated 6 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆97Updated last week
- ☆47Updated 3 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆58Updated last month
- Example scripts using the CSD Python API☆63Updated last week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆100Updated 3 weeks ago
- ☆23Updated 7 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆40Updated last week
- An object-aware diffusion model for generating chemical reactions☆115Updated 7 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆47Updated 3 months ago
- ☆39Updated 2 years ago
- MLP training for molecular systems☆41Updated last month
- ai_in_chemistry_workshop☆72Updated 4 months ago