unimol_tools: a easy-use & auto-ml molecule property prediction tool
☆31Jun 18, 2026Updated 2 weeks ago
Alternatives and similar repositories for unimol_tools
Users that are interested in unimol_tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reusability report of scBERT☆14Jul 14, 2024Updated last year
- Official PyTorch Implementation of ADKF-IFT from Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction …☆10Jun 5, 2023Updated 3 years ago
- Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.☆48Apr 14, 2022Updated 4 years ago
- Compound ranking predictions from gene expression signatures using ensemble neural network models.☆84Mar 23, 2026Updated 3 months ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- 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.
- Protocols for running MD simulations in Gromacs☆10Jun 18, 2024Updated 2 years ago
- A deep-learning-based multiple toolkits (DeTool) approach that uses the inputs of enzymes and substrates for biocatalystic tasks.☆14Nov 24, 2023Updated 2 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Tokenizer for chemnical SMILES and SELFIES for use in transformers models.☆28Aug 22, 2025Updated 10 months ago
- Implementation for Phenotype prediction from single-cell RNA-seq data using attention-based neural networks (Bioinformatics 2024).☆13Jul 15, 2024Updated last year
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- This is the official code for MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs☆46Aug 28, 2025Updated 10 months ago
- The first 100B protein language model from biomap☆25Mar 17, 2025Updated last year
- ☆15Mar 27, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A tool for the perception of chemical bonds via machine learning☆10Nov 15, 2025Updated 7 months ago
- Awesome list about AI4Polymer☆19Jun 2, 2026Updated 3 weeks ago
- ☆42Mar 26, 2025Updated last year
- A Quasi-Wasserstein Loss for Learning Graph Neural Networks (QW loss)☆10May 20, 2024Updated 2 years ago
- An accurate and universal protein-small molecule batch docking solution using Autodock Vina☆16Nov 20, 2024Updated last year
- A Unified Evaluation Suite for Protein Design☆138Jan 27, 2026Updated 5 months ago
- ☆51May 16, 2026Updated last month
- Learnable Global Pooling Layers Based on Regularized Optimal Transport (ROT)☆16Mar 17, 2024Updated 2 years ago
- DORA (Draft Outline Research Assistant) is an advanced AI-driven tool designed to streamline the process of drafting academic papers and …☆44Jan 27, 2026Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆10Mar 23, 2025Updated last year
- China software copyright extraction tool - 中国软件著作权代码自动提取工具☆16Oct 30, 2022Updated 3 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- an efficient distributed PyTorch framework☆160Jul 19, 2025Updated 11 months ago
- An IPython/Jupyter widget for interactive molecular visualization, based on Molstar. This is the Jupyter widget version of nano-protein-…☆47Nov 4, 2025Updated 7 months ago
- Enzyme Activity Prediction of Sequence Variants onNovel Substrates using Improved Substrate Encodings and Convolutional Pooling☆18Nov 28, 2022Updated 3 years ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆35May 12, 2026Updated last month
- ☆54Oct 16, 2024Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated 2 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 10 months ago
- [CVPR 2024] Improving out-of-distribution generalization in graphs via hierarchical semantic environments☆14Apr 17, 2025Updated last year
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- Graphormer Based Protein Sequence Design☆26Feb 2, 2024Updated 2 years ago
- The Supplementary data in the paper "A Survey and Systematic Assessment of Computational Methods for Drug Response Prediction"☆12Sep 27, 2019Updated 6 years ago
- 《sweettalk-datastructure》这本书，以一个计算机教师教学为场景，讲解数据结构和相关算法的知识。通篇以一种趣味方式来叙述，大量引用了各种各样的生活知识来类比，并充分运用图形语言来体现抽象内容，对数据结构所涉及到的一些经典算法做到逐行分析、多算法比较。与市…☆20Nov 12, 2023Updated 2 years ago