ChangwenXu98 / TransPolymerLinks
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
☆69Updated last year
Alternatives and similar repositories for TransPolymer
Users that are interested in TransPolymer are comparing it to the libraries listed below
Sorting:
- A benchmark dataset for polymer informatics.☆68Updated 4 years ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆76Updated 10 months ago
- An object-aware diffusion model for generating chemical reactions☆130Updated last year
- FTCP code☆34Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆103Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆52Updated last year
- polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics☆58Updated 9 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆24Updated 9 months ago
- Scalable graph neural networks for materials property prediction☆61Updated last year
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆95Updated 11 months ago
- G-SchNet extension for SchNetPack☆59Updated 7 months ago
- rule-based virtual polymer library generator☆37Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- A text-guided diffusion model for crystal structure generation☆61Updated 3 weeks ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 9 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆110Updated 5 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆57Updated 8 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆112Updated this week
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆72Updated this week
- AI for crystal materials☆58Updated this week
- Official implementation of DeepDFT model☆79Updated 2 years ago
- Materials Transformers☆25Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆19Updated 3 weeks ago
- ☆46Updated 2 years ago
- ☆31Updated 3 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆110Updated 3 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆43Updated 2 weeks ago
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆26Updated 8 months ago