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Search results for jupyter notebook chemistry
chemistry
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jupyter-notebook
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73 search results found
Tdc
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889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Dmol Book
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507
Deep learning for molecules and materials book
Quantum
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456
Psi4numpy
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306
Combining Psi4 and Numpy for education and development.
Bert Loves Chemistry
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240
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
Mendeleev
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184
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
Gptchem
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162
Smiles Transformer
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154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Scicompforchemists
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149
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
Molecular Design Toolkit
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131
Notebook-integrated tools for molecular simulation and visualization
Molpal
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117
active learning for accelerated high-throughput virtual screening
Darwin
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97
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
Summit
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92
Optimising chemical reactions using machine learning
Organic
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89
Code repo for optimizing distributions of molecules.
Olympus
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72
Olympus: a benchmarking framework for noisy optimization and experiment planning
Reactionmechanismsimulator.jl
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65
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
Elemnet
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60
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Xyz2graph
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58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Ch485 Artificial Intelligence And Chemistry
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55
CH485 - Artificial Intelligence and Chemistry
Tools
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53
Tools and scripts I wrote and regularly use
Py4chemoinformatics
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53
Python for chemoinformatics
Bayesgrad
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48
BayesGrad: Explaining Predictions of Graph Convolutional Networks
Gcpy
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47
Python toolkit for GEOS-Chem. Contains basic plotting scripts, plus the suite of GEOS-Chem benchmarking utilities.
Pem Dataset1
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43
Proton Exchange Membrane (PEM) Fuel Cell Dataset
Tchem
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40
TChem - A Software Toolkit for the Analysis of Complex Kinetic Models
Juliachem.jl
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39
A research-grade quantum chemistry program written in Julia
Arrhenius.jl
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39
Differentiable Reacting Flow Modeling Software
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Gqcp
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29
The Ghent Quantum Chemistry Package for electronic structure calculations
Nanonet
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27
The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.
Dft_pib_code
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26
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Scialgs.jl
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24
Fundamental scientific algorithms in Julia
Rxnscribe
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24
A Sequence Generation Model for Reaction Diagram Parsing
Psi4education
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22
Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
Gebpy
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20
GebPy is a Python-based, open source tool for the generation of geological data of minerals, rocks and complete lithological sequences. The data can be generated randomly or with respect to user-defined constraints, for example a specific element concentration within minerals and rocks or the order of units within a complete lithological profile.
Chem1000
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20
Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh
Pyada
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20
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Firstyear
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18
This repository contains the work I've done in my first year along with some study materials which I had collected.
Analyticalprojects
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18
A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
Ml_publication_charts
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18
Bus_notebooks_python
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17
Pycrawfordprogproj
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17
Crawford's Quantum Chemistry Exercises by Python approach
Ml In Chemistry 101
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17
The course materials for "Machine Learning in Chemistry 101"
Ibm Quantum Qce20 Tutorials
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17
Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/
Pylj
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16
Teaching Utility for Classical Atomistic Simulation.
Pytopomat
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15
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Tangelo Examples
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14
Tutorial notebooks and example scripts made with Tangelo. Any Tangelo user can suggest content and showcase their work, either by pushing on this repo or linking their work / project :)
Reaction Translation
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13
organic chemistry reaction prediction using NMT
Apdft
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13
APDFT calculates quantumchemical results for many molecules at once.
Intro_python_chemists
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12
An open-source, online textbook introducing Python programming to chemistry students
Lewisnet 1
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12
A deep convolutional neural network for classifying images of organic molecular structures.
Molpher Lib
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12
C++/Python Library for Systematic Chemical Space Exploration
Web Service Documentation
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10
This repository holds an overview of the web services offered by EMODnet
Openfermion Dirac
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10
Interface between Openfermion and Dirac to perform relativistic quantum chemistry calculations simulated on a quantum computer
Smpl
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10
Examples
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9
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
Applying Maths Book
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9
Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
Nepc
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9
NRL Evaluated Plasma Chemistry
Nicolit
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9
Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
Chemfilesviewer.jl
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9
Julia library to visualize molecules and other chemical structures
Python Prog Intro
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8
Imperial Chemistry department's introduction to programming using Python
Dbfc Dataset
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8
Single DBFC Dataset
Python Computational Natural Sciences
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7
🔬 Python Scripts for applications in Natural Sciences (Physics, Biology, Chemistry). Updating on a regular basis.
Trident Chemwidgets
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7
Jupyter Widgets to interact with molecular datasets.
Reac Space Exp
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7
A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.
Numericalmethods
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7
Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.github.io/teaching.html)
Spectrafp
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7
A package to perform fingerprints from spectroscopy datas.
Ch485 Artificial Intelligence And Chemistry
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7
CH485 - Artificial Intelligence and Chemistry
Data Driven First Principles Methods For The Study And Design Of Alkali Superionic Conductors
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6
Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors"
Project Xbow
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6
A computional chemistry cloud based project.
Cvqe
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5
Quantum snake algorithm: Collective variational quantum eigensolvers for quantum chemistry
Lewisnet 2
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5
A ConvNet for locating pictures of molecules in chemistry papers.
Isomers_generator
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5
Python code for generate all the possible molecules starting from a chemical formula
Planck
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5
A simple script to plot the Planck's law.
Kaggle Champs 2019
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5
CHAMPS (CHemistry And Mathematics in Phase Space)
Irnet
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5
A General Purpose Deep Residual Regression Framework for Materials Discovery.
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