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Automated workflow for MOF/polymer composites to study CO₂ adsorption and dynamics, integrating CADSS (GCMC), LAMMPS (MD), and Python-based structural, textural, and graph-theory analyses.
Physics Informed Neural Networks (PINNs) code to solve the 3D Poisson-Boltzmann equation.
machine learning method for approximating free energy functional under classical density functional theory framework
Examples demonstrating how to reproduce the results in the paper.
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XenonPy is a Python Software for Materials Informatics
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
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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.
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
A code library and benchmark study on SOH estimation of lithium-ion battery
Scripts for drawing figures in your paper