Some books I have read
☆31Apr 18, 2019Updated 7 years ago
Alternatives and similar repositories for book
Users that are interested in book are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 3 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Schematics and diagrams that explain Artificial Intelligence☆14Dec 28, 2020Updated 5 years ago
- This repository contains different code examples.☆10Aug 24, 2025Updated 11 months 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.
- ☆10Mar 31, 2023Updated 3 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- cp2k test☆10May 26, 2019Updated 7 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆11Apr 11, 2021Updated 5 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Updated this week
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- ☆11May 12, 2026Updated 2 months ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated last year
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 4 months ago
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆12Jan 29, 2021Updated 5 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆11Apr 9, 2021Updated 5 years ago
- Code repository of Machine Learning for Quantum Chemistry book☆10Jun 5, 2023Updated 3 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 4 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated last year
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Jupyter notebooks for the book "Deep Learning with Python"☆11Aug 24, 2020Updated 5 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- ☆13May 28, 2026Updated 2 months ago
- Course on graph machin learning.☆12Mar 24, 2023Updated 3 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 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.
- Pipeline for protein folding using PconsC and Rosetta☆18May 21, 2018Updated 8 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- DataSet and source code for PyART☆11Nov 27, 2022Updated 3 years ago
- UCI CS184A/284A☆14Nov 19, 2025Updated 8 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Jun 24, 2026Updated last month
- ☆14Jul 24, 2023Updated 3 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 5 years ago