ChangwenXu98 / TransPolymer
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
☆68Updated last year
Alternatives and similar repositories for TransPolymer:
Users that are interested in TransPolymer are comparing it to the libraries listed below
- Universal Transfer Learning in Porous Materials, including MOFs.☆94Updated 9 months ago
- An object-aware diffusion model for generating chemical reactions☆122Updated 10 months ago
- FTCP code☆33Updated last year
- polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics☆50Updated 6 months ago
- G-SchNet extension for SchNetPack☆57Updated 4 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆55Updated 5 months ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆74Updated 7 months ago
- Scalable graph neural networks for materials property prediction☆56Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆59Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆21Updated 6 months ago
- A benchmark dataset for polymer informatics.☆59Updated 3 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆49Updated last year
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆89Updated 8 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆101Updated last month
- A repository for implementing graph network models based on atomic structures.☆75Updated 7 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Molecular graph deep sets learning for mixture property modeling.☆22Updated 2 months ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆29Updated 6 months ago
- Python library for the construction of porous materials using topology and building blocks.☆64Updated 3 months ago
- Example scripts using the CSD Python API☆71Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆99Updated 2 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆54Updated 2 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆51Updated 3 months ago
- ☆14Updated 3 months ago
- train and use graph-based ML models of potential energy surfaces☆79Updated this week
- Zeolite GAN☆21Updated 4 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- Algorithms to analyze and predict molecular structures☆17Updated 6 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆91Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆110Updated 8 months ago