hkqiu / Unified_ML4PolymersLinks
Unified machine learning model for predicting polymer properties through human language instructions
☆24Updated 7 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:
- rule-based virtual polymer library generator☆47Updated 2 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆33Updated 2 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆27Updated 2 weeks ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆99Updated last year
- ☆35Updated 4 months ago
- AIMNet-NSE model☆46Updated last year
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆33Updated 3 months ago
- Diffusion model for transition state prediction☆44Updated 2 years ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 8 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated 11 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- byteff source code☆76Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Python program for modelling and simulating polymers.☆39Updated last month
- Prediction molecular structure from NMR spectra☆34Updated last year
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Updated last year
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 11 months ago
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆29Updated 3 months ago
- A benchmark dataset for polymer informatics.☆81Updated 4 years ago
- ☆13Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- Flow matching for accelerated simulation of atomic transport☆52Updated last month
- ☆65Updated last month
- Agentic framework for computational chemistry and materials science workflows☆42Updated last week
- ☆54Updated 2 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆25Updated last year
- G-SchNet extension for SchNetPack☆63Updated 3 weeks ago
- MACE-OFF23 models☆53Updated 10 months ago