ChangwenXu98 / TransPolymer
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
☆64Updated last year
Alternatives and similar repositories for TransPolymer:
Users that are interested in TransPolymer are comparing it to the libraries listed below
- An object-aware diffusion model for generating chemical reactions☆121Updated 8 months ago
- G-SchNet extension for SchNetPack☆54Updated 3 months ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆47Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆20Updated 5 months ago
- polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics☆45Updated 5 months ago
- FTCP code☆33Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆46Updated 3 months ago
- Molecular graph deep sets learning for mixture property modeling.☆22Updated 3 weeks ago
- A benchmark dataset for polymer informatics.☆59Updated 3 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆90Updated 8 months ago
- A repository for implementing graph network models based on atomic structures.☆72Updated 6 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆56Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆88Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆108Updated 3 months ago
- train and use graph-based ML models of potential energy surfaces☆69Updated this week
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆73Updated 6 months ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆26Updated 5 months ago
- Polymer property prediction with GNNs and deep set learning.☆15Updated last year
- Diffusion model for transition state prediction☆31Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆89Updated 8 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆103Updated 7 months ago
- Scalable graph neural networks for materials property prediction☆53Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT☆88Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆98Updated this week
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 2 years ago
- ☆55Updated 2 months ago
- Official implementation of DeepDFT model☆70Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Unified machine learning model for predicting polymer properties through human language instructions☆14Updated last year