Scientific Reports - 《A Fine-Tuned Large Language Model-Based Molecular Dynamics Agent for Code Generation to Obtain Material Thermodynamic Parameters》, Peking University, March 2025.
☆42Dec 16, 2025Updated 2 months ago
Alternatives and similar repositories for PKU_MDAgent
Users that are interested in PKU_MDAgent are comparing it to the libraries listed below
Sorting:
- Continual Resilient (CoRe) Optimizer for PyTorch☆11Jun 10, 2024Updated last year
- 淘宝到点自动抢单工具(清空购物车)automatic purchase tool for Taobao☆35Feb 25, 2025Updated last year
- WisdoMentor - Series: A LLM for undergraduates | 博导智言(辅助大学生 学习)☆13May 9, 2024Updated last year
- Suite for Analysis of Molecular Simulations☆11Aug 28, 2025Updated 6 months ago
- ☆29Jan 15, 2026Updated last month
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Oct 23, 2025Updated 4 months ago
- 从socket开始实现pop3和smtp客户端,实现邮件编写、发送、接收、阅读、删除等基本功能。并实现简单界面(PyQt5)Start from socket to implement pop3 and smtp clients, to realize the basic …☆12Dec 24, 2023Updated 2 years ago
- In this paper, we propose Filter Gradient Decent (FGD), an efficient stochastic optimization algorithm that makes a consistent estimation…☆12May 18, 2021Updated 4 years ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- ☆12Feb 15, 2026Updated 2 weeks ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Feb 13, 2026Updated 3 weeks ago
- Halo博客同步器,支持定时检测Hexo博客仓库并同步变化到Halo博客。☆11Jul 13, 2022Updated 3 years ago
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆15Dec 8, 2023Updated 2 years ago
- Stochastic Gradient MCMC for Jax☆18May 19, 2025Updated 9 months ago
- Metadynamics code on the G-space.☆15Jan 14, 2026Updated last month
- 🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.☆13Sep 1, 2025Updated 6 months ago
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆11Oct 6, 2022Updated 3 years ago
- Document-Level In-Context Few-Shot Relation Extraction via Pre-Trained Language Models☆12May 15, 2024Updated last year
- Predict selection targets of lasso selection using deep learning model.☆12Nov 1, 2019Updated 6 years ago
- ☆17May 12, 2025Updated 9 months ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 7 years ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 2 years ago
- Screen mode eye and face tracking for VRChat☆13Mar 23, 2023Updated 2 years ago
- ☆13Apr 12, 2022Updated 3 years ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Stochastic Gradient Hamiltonian Monte Carlo☆12Nov 16, 2019Updated 6 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated 2 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 6 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆15Jul 3, 2025Updated 8 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 6 months ago
- An implementation of LassoNet for arbitrary network architectures☆14Nov 4, 2022Updated 3 years ago
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Updated this week
- 基于Llama3,通过进一步CPT,SFT,ORPO得到的中文版Llama3☆17Apr 24, 2024Updated last year