ChangwenXu98 / TransPolymerLinks
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
☆72Updated last year
Alternatives and similar repositories for TransPolymer
Users that are interested in TransPolymer are comparing it to the libraries listed below
Sorting:
- An object-aware diffusion model for generating chemical reactions☆134Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆106Updated last year
- A benchmark dataset for polymer informatics.☆73Updated 4 years ago
- G-SchNet extension for SchNetPack☆60Updated 9 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆27Updated 11 months ago
- Polymer property prediction with GNNs and deep set learning.☆22Updated 2 years ago
- Multi-modal conditioning diffusion model for MOFs generation☆32Updated last week
- Example scripts using the CSD Python API☆75Updated 2 weeks ago
- A repository for implementing graph network models based on atomic structures.☆90Updated last year
- polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics☆62Updated 11 months ago
- MACE-OFF23 models☆42Updated 6 months ago
- ☆145Updated 10 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆108Updated 3 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆53Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- Molecular graph deep sets learning for mixture property modeling.☆22Updated 6 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆19Updated 4 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆117Updated last week
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆23Updated 11 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆77Updated last month
- rule-based virtual polymer library generator☆41Updated 2 weeks ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆98Updated last year
- ☆18Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆45Updated last month
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆101Updated last week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 9 months ago