hkqiu / Unified_ML4PolymersLinks
Unified machine learning model for predicting polymer properties through human language instructions
☆27Updated 9 months ago
Alternatives and similar repositories for Unified_ML4Polymers
Users that are interested in Unified_ML4Polymers are comparing it to the libraries listed below
Sorting:
- Polymer property prediction with GNNs and deep set learning.☆28Updated 2 years ago
- rule-based virtual polymer library generator☆48Updated last month
- G-SchNet extension for SchNetPack☆64Updated 2 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆101Updated last year
- Chemist AI Agent for Rational Inverse Design of Materials☆42Updated 11 months ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated 3 weeks ago
- A Python library for prediction of polymeric material properties.☆23Updated 3 years ago
- a curated list of resources for everyone interested in learning about digital chemistry☆36Updated 2 weeks ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- byteff source code☆78Updated 11 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Updated last year
- Python program for modelling and simulating polymers.☆39Updated last month
- AIMNet-NSE model☆47Updated 2 years ago
- Diffusion model for transition state prediction☆46Updated 2 years ago
- A benchmark dataset for polymer informatics.☆87Updated 4 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Updated last year
- ☆13Updated 2 years ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆41Updated 5 months ago
- ☆35Updated 6 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Updated last year
- ☆18Updated last year
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 10 months ago
- ☆12Updated 2 years ago
- ☆27Updated last year
- Predicting molecular structure from Infrared (IR) Spectra☆29Updated last year
- The repository for the generative pretrained model on polymer generation☆18Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year