KERMT is a pretrained graph neural network model for molecular property prediction.
☆103Sep 15, 2026Updated 3 weeks ago
Alternatives and similar repositories for KERMT
Users that are interested in KERMT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆38Aug 13, 2026Updated last month
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆26Oct 21, 2025Updated 11 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆279Updated this week
- ☆28Jun 29, 2025Updated last year
- Community-contributed extensions to the Chemprop machine learning package☆21Updated this week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆114Jul 18, 2026Updated 2 months ago
- ☆43Mar 26, 2025Updated last year
- Megalodon☆25Jul 22, 2025Updated last year
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆36Apr 10, 2026Updated 6 months ago
- ☆40Feb 20, 2026Updated 7 months ago
- ☆10Jul 30, 2024Updated 2 years ago
- ☆18Jul 30, 2024Updated 2 years ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆207Jan 14, 2026Updated 8 months ago
- PKSmart: Predicting PK properties using Chemical Structures☆24Sep 26, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 6 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 5 months ago
- ☆160Sep 24, 2026Updated 2 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆69Jul 5, 2026Updated 3 months ago
- ☆21Dec 5, 2024Updated last year
- ☆16Aug 8, 2025Updated last year
- RNAPro is a state-of-the-art RNA 3D folding model developed in collaboration with the hosts and winners of the Stanford RNA 3D Folding Ka…☆98Jun 5, 2026Updated 4 months ago
- ☆52Jun 15, 2026Updated 3 months ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆101May 16, 2026Updated 4 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A deep learning system that predicts Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties from molecular stru…☆18Dec 8, 2025Updated 10 months ago
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated last year
- ☆17Dec 25, 2025Updated 9 months ago
- [JCIM 2026] Biasing Conformational Sampling in AlphaFold 3 and Boltz-2 via Pair Representation Scaling☆32Aug 20, 2026Updated last month
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆249Sep 1, 2026Updated last month
- ☆34Feb 27, 2026Updated 7 months ago
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆19Jan 8, 2026Updated 9 months ago
- A universal structure-directed lead optimization☆80Jan 30, 2026Updated 8 months ago
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆16Oct 29, 2025Updated 11 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆876Updated this week
- Generative AI for designing easily synthesizable small molecule drugs☆235Apr 27, 2026Updated 5 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆350Feb 22, 2026Updated 7 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Oct 4, 2026Updated last week
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆42Jun 6, 2025Updated last year
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated last year