The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery 🧑‍🔬

Combine machine learning algorithm to reverse design materials, from function to material exploration

This Streamlit-based app acts as a virtual MOF scientist that analyzes scientific PDFs to identify Metal–Organic Frameworks (MOFs) for chemotherapy drug delivery, based on 3-agent model

🎯 告别信息过载，AI 助你看懂新闻资讯热点，简单的舆情监控分析 - 多平台热点聚合+基于 MCP 的AI分析工具。监控35个平台（抖音、知乎、B站、华尔街见闻、财联社等），智能筛选+自动推送+AI对话分析（用自然语言深度挖掘新闻：趋势追踪、情感分析、相似检索等13种工具）。支持企业微信/个人微信/飞书/钉钉/Telegram/邮件/ntfy/bark/slack 推送，1分钟手机通知，无需…

An AI Agent system to screen top hypothetical MOF structures based on their selectivity towards CO2

Design of metal-organic frameworks using deep dreaming approaches

Multi-Objective Screening of MOFs with An Integrated AI System for CO2 Capture and Conversion

Template of molecule for LAMMPS

Bayesian optimisation & Reinforcement Learning library developed by Huawei Noah's Ark Lab

Exploration into the Firefly algorithm in Pytorch

Facebook AI Research Sequence-to-Sequence Toolkit written in Python.

《自动驾驶中的SLAM技术》对应开源代码

Building DeepSeek R1 from Scratch

Implementation of SE3-Transformers for Equivariant Self-Attention, in Pytorch. This specific repository is geared towards integration with eventual Alphafold2 replication.

[CIKM2023] The official implementation of "MPerformer: An SE(3) Transformer-based Molecular Perceptron"

GPU Monte Carlo Simulation Code with a taste of RASPA

KAN for digital dsicovery of MOFs

A code library and benchmark study on SOH estimation of lithium-ion battery

Scripts for drawing figures in your paper

Vendi Bayesian Optimization

A Python package for processing molecules with RDKit in scikit-learn

Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.

A computational workflow which takes as input a CIF (Crystallographic Information File) and then performs the following operations:

EQeq charges were calculated for 12,020 CIFs from the COREMOF2019 database

Code for our ECCV 2018 work.

R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.

A deep learning package for many-body potential energy representation and molecular dynamics