rxn4chemistry / rxn-ir-to-structureLinks
Predicting molecular structure from Infrared (IR) Spectra
☆25Updated last year
Alternatives and similar repositories for rxn-ir-to-structure
Users that are interested in rxn-ir-to-structure are comparing it to the libraries listed below
Sorting:
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆99Updated last year
- A benchmark dataset for polymer informatics.☆79Updated 4 years ago
- Chemist AI Agent for Rational Inverse Design of Materials☆40Updated 8 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆23Updated 6 months ago
- Agentic framework for computational chemistry and materials science workflows☆38Updated last week
- Multimodal aid for mining of chemical reactions from PDFs☆31Updated 4 months ago
- Prediction molecular structure from NMR spectra☆34Updated last year
- Language-interfaced fine-tuning for chemistry☆46Updated last year
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Updated last year
- A Python library for prediction of polymeric material properties.☆21Updated 3 years ago
- ☆45Updated 4 months ago
- A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scient…☆87Updated last week
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- rule-based virtual polymer library generator☆47Updated 2 months ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆36Updated this week
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆25Updated 3 weeks ago
- ☆13Updated 2 years ago
- a curated list of resources for everyone interested in learning about digital chemistry☆30Updated 2 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Large Language Model for Catalyst Property Prediction☆26Updated last year
- Shared repo for trajectory analysis and infrastructure development☆23Updated last year
- ☆12Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆45Updated last year
- ☆35Updated 4 months ago
- ☆27Updated last year
- ☆48Updated 3 years ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆32Updated 2 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- ☆54Updated last month