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HTMD: Programming Environment for Molecular Discovery

Rich Text Format 263 61 Updated Jan 3, 2025

AlphaFold 3 inference pipeline.

Python 5,848 704 Updated Jan 9, 2025
Python 36 6 Updated Oct 4, 2024

A trainable PyTorch reproduction of AlphaFold 3.

Python 838 74 Updated Jan 13, 2025

Machine learning predictions of bond dissociation energy

Python 57 17 Updated Sep 13, 2024

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

Python 56 13 Updated Apr 26, 2023

A predictive framework for accelerated Hydrolysis Energy Predictions of Organic Molecules

Jupyter Notebook 1 Updated Dec 6, 2024

Chai-1, SOTA model for biomolecular structure prediction

Python 1,497 193 Updated Jan 12, 2025

The repository provides code for running inference with the SegmentAnything Model (SAM), links for downloading the trained model checkpoints, and example notebooks that show how to use the model.

Jupyter Notebook 48,532 5,741 Updated Sep 18, 2024

open source code for Tencent tFold

Python 69 10 Updated Jan 15, 2025

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

Python 767 103 Updated Jan 13, 2025

Tools for handling Unique Molecular Identifiers in NGS data sets

Python 496 192 Updated Oct 16, 2024

Training and prediction scripts for Chemprop models trained on ADMET datasets

HTML 114 28 Updated Oct 4, 2024

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

Python 60 27 Updated Jun 20, 2024

This repo offers a tool to reveal password encrypted by MobaXterm.

Python 296 94 Updated Oct 12, 2022

Chemical structure detection and segmentation tool for Journal articles.

Jupyter Notebook 93 32 Updated Aug 6, 2024

This repository contains the code for https://decimer.ai

JavaScript 38 8 Updated Nov 20, 2023

SchNetPack - Deep Neural Networks for Atomistic Systems

Python 813 218 Updated Jan 15, 2025
Jupyter Notebook 73 14 Updated Oct 9, 2024

Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization

Jupyter Notebook 12 2 Updated Nov 23, 2023

[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback

Python 144 12 Updated Dec 17, 2024

DOGE EATS BTC - A dog eats btc. A demo and a GPT-4 game creation tutorial.

JavaScript 4 1 Updated Jul 18, 2023

R package for detecting doublets in single-cell RNA sequencing data

R 431 114 Updated May 14, 2024

zUMIs: A fast and flexible pipeline to process RNA sequencing data with UMIs

R 276 67 Updated Jul 12, 2024

Unsupervised cell functional annotation for single-cell RNA-Seq

Jupyter Notebook 22 3 Updated Jan 11, 2023

Scalable Deep Learning for RNA Secondary Structure Prediction

Python 31 9 Updated Jul 12, 2024

A Molecular Stereostructure Descriptor based on Spherical Projection

Jupyter Notebook 12 6 Updated Mar 12, 2024

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

Python 50 9 Updated Nov 5, 2024

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Python 855 244 Updated Jul 8, 2024

Generative Tensorial Reinforcement Learning (GENTRL) model

Python 613 218 Updated Jul 25, 2024
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