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Advancing Open Source & Open Science for Chemistry
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Improve and enhance 3DMol.js
Adithya Krishna V Sharma
The 3DMol.js library size is quite large, but can be optimized by using const instead of var, array destructuring, global constants, and the...
Developing Large-Scale Calculation Management Tools for CalcUS
CalcUS aims to democratize access to computational chemistry by providing a user-friendly web interface to simplify running and analyzing quantum...
Active Learning based Bayesian Geometry Optimizer
The goal of this project is to develop an Active Learning based Bayesian Geometry Optimizer(ALBGO) using PyTorch and BoTorch for optimizing the...
Porting SeqToSeq and DTNN Model to PyTorch
Rakshit Kumar Singh
PyTorch is becoming increasingly popular as the preferred backend for developing algorithms, thanks to its sustainability. DeepChem has decided to...
MXMNet Model Implementation for DeepChem
The DeepChem project aims to create high-quality, open-source tools to democratize the use of deep learning in drug discovery, materials science,...
Implementation of GAMESS .dat and NBO Parsers
The goal of this GSoC project is to address outstanding issues on GitHub for supporting additional programs and formats that are not currently...
Julia Bindings for Cclib
Victor Hugo Cano Gil
The Cclib library is a popular tool used in computational chemistry for parsing and interpreting output files from software packages such as...
Addition of support for NWChem to the ccinput package
The necessity of having an application for the automated generation of input files for computational chemistry codes is evident. The ccinput is an...