Code and data for the Transformer neural network trained to translate between molecular text representations and create molecular embeddings.
☆65Jun 20, 2026Updated 2 weeks ago
Alternatives and similar repositories for MolecularTransformerEmbeddings
Users that are interested in MolecularTransformerEmbeddings are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- Base pair-augmented SE(3)-flow matching for conditional RNA 3D structure generation☆18Jan 19, 2026Updated 5 months ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Sep 28, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 6 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Predicting Protein – Ligand Interaction by using Deep Learning Models☆11Nov 13, 2018Updated 7 years ago
- Apply fine-tuning and transfer learning for regression to ChemBERTa, a BERT-like model applied to chemical SMILES data.☆19Jan 12, 2024Updated 2 years ago
- ☆17Dec 13, 2020Updated 5 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- ☆19Jun 10, 2026Updated 3 weeks ago
- Unified machine learning model for predicting polymer properties through human language instructions☆33May 6, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆74Aug 23, 2022Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆139Aug 5, 2022Updated 3 years ago
- ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit a…☆11Jun 2, 2022Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Structure Generator based on R-Group (SGRG)☆11Sep 28, 2019Updated 6 years ago
- [IJMS 2022] DRPreter: Interpretable Anticancer Drug Response Prediction Using Knowledge-Guided Graph Neural Networks and Transformer☆15Nov 30, 2022Updated 3 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆17Jun 19, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of ReSimNet for drug response similarity prediction☆40Dec 20, 2023Updated 2 years ago
- ☆50Jan 6, 2020Updated 6 years ago
- ☆38Oct 8, 2021Updated 4 years ago
- Using BCR and expression for sequence embedding☆27Jun 12, 2026Updated 3 weeks ago
- Code for DBellQuant☆35Jan 30, 2026Updated 5 months ago
- Collection of code and data related to the CHAMPS kaggle competition☆11Apr 6, 2022Updated 4 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆301Sep 22, 2023Updated 2 years ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆45Nov 17, 2025Updated 7 months ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆438May 20, 2026Updated last month
- Deep learning based prediction of IsoForm FUnctions from Sequences and Expression☆15Jul 28, 2025Updated 11 months ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆21Feb 16, 2024Updated 2 years ago
- ☆45Sep 24, 2021Updated 4 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 10 months ago