Topic: molecules Goto Github
Some thing interesting about molecules
Some thing interesting about molecules
molecules,A JavaScript library for building atomic interfaces with vertical and horizontal micro-frontends
User: aacgn
molecules,Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
Organization: aimat-lab
molecules,Molecular size calculation based on ellipsoid fitting over N conformers
User: andrewtarzia
molecules,D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
User: arpitnarechania
Home Page: https://arpitnarechania.github.io/d3-molecule/
molecules,Streamlit Component for creating Speck molecular structures within Streamlit Web app.
User: avrabyt
Home Page: https://hellostspeckmol.streamlitapp.com
molecules,The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
User: benedekrozemberczki
Home Page: https://arxiv.org/abs/2010.12878
molecules,Working with molecular structures in pandas DataFrames
Organization: biopandas
Home Page: https://BioPandas.github.io/biopandas/
molecules,Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
User: chao1224
Home Page: https://openreview.net/forum?id=ygXSNrIU1p
molecules,Molecular Processing Made Easy.
Organization: datamol-io
Home Page: https://docs.datamol.io
molecules,Curses based ASCII molecule viewer for terminals.
User: dewberryants
molecules,:atom: Molecular viewer [Work in progress]
User: duboviy
molecules,Radient turns many data types (not just text) into vectors for similarity search, RAG, regression analysis, and more.
User: fzliu
molecules,Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
User: gcorso
Home Page: https://arxiv.org/abs/2206.01729
molecules,Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
User: hannesstark
molecules,EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
User: hannesstark
molecules,Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implementation of OpenAI's GPT-2 transformer decoder model
User: hogru
molecules,An exploration of the state of the art in the application of data science to quantum chemistry.
User: icanswim
molecules,Tensorflow + Molecules = TensorMol
User: jparkhill
Home Page: http://blogs.nd.edu/parkhillgroup
molecules,Monte Carlo and Molecular Dynamics Simulation Package
User: khavernathy
molecules,overview of datasets for ML in chemistry
User: kjappelbaum
molecules,Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
User: leonardopicchiami
molecules,DynEMol: tools for studying Dynamics of Electrons in Molecules
User: lgcrego
molecules,Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding
User: lucidrains
molecules,Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules
User: lucidrains
molecules,Make better chemistry documentation.
User: lukasturcani
molecules,A cross-platform application for visualization of molecular databases.
User: lukasturcani
molecules,A fragment-based molecular assembly toolkit
User: noahhenrikkleinschmidt
molecules,Molecular fragments and inorganic ligands for rapidly building structures
Organization: openchemistry
Home Page: https://two.avogadro.cc/
molecules,Common molecule fragments for visualization in Avogadro
Organization: openchemistry
Home Page: https://two.avogadro.cc/
molecules,A 3D first person serious game, aiming to teach player about molecules through an immersive and fun way.
User: panmig
Home Page: http://www.envisage-h2020.eu/
molecules,A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
User: pcko1
Home Page: https://www.nature.com/articles/s42256-020-0174-5
molecules,Tensorflow implementation of message passing neural networks for molecules and materials
User: peterbjorgensen
molecules,Score-Based Generative Model for Molecules
User: pwolle
molecules, Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.
User: radi0sus
molecules,Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
User: samirelanduk
Home Page: https://atomium.bio
molecules,ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories
Organization: sbcblab
Home Page: http://sbcb.inf.ufrgs.br/confid
molecules,Shape-based alignment of molecules using 3D point-based representation
Organization: sensaas
molecules,A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
User: senya-ashukha
molecules,Fortran 2003 code to generate molecular spectra, partition functions, lifetimes, cooling functions etc using ExoMol line lists
User: trovemaster
molecules,ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Organization: uclcheminformatics
Home Page: https://doi.org/10.1093/bioinformatics/btaa219
molecules,Design system in use by Urbi's React Native app
Organization: urbi-mobility
molecules,Classification of MXenes into metals and non-metals based on physical properties
User: utsavmurarka
molecules,Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
User: vijaydwivedi75
Home Page: http://arxiv.org/abs/2110.07875
molecules,A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
User: virtualramblas
molecules,Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
User: vsomnath
Home Page: https://arxiv.org/abs/2006.07038
molecules,An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation configuration and CI
Organization: wednesday-solutions
Home Page: https://wednesday.is/building-products
molecules,Transformer for End to End Molecule Property Prediction
User: yonilc
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