Open Chemistry — Google Summer of Code projects by year | OSSGrid

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51

2024

1 acceptedShow

Improved Rendering with Tessellation Shaders
Accepted project · by Perminder Singh
Archive Code
In avogadrolibs repo, there are ambient occlusion / shading but nothing for fog or blur effects. Moreover, we currently lack real-time structure...

2023

8 acceptedShow

Improve and enhance 3DMol.js
Accepted project · by Adithya Krishna V Sharma
Archive Code
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
Accepted project · by Anchal Malani
Archive Code
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
Accepted project · by Mayank Goel
Archive
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
Accepted project · by Rakshit Kumar Singh
Archive Code
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
Accepted project · by RiyaSingh
Archive Code
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
Accepted project · by Veronika Zak
Archive Code
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
Accepted project · by Victor Hugo Cano Gil
Archive Code
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
Accepted project · by Žarko Ivković
Archive Code
The necessity of having an application for the automated generation of input files for computational chemistry codes is evident. The ccinput is an...

2022

9 acceptedShow

Enhancing Avogadro for Biomolecular ModelingAritz Erkiaga
Deepchem - Pytorch LightningPrincy chahal
Positive Semi-definite Procrustes (PSDP) ProblemAlapan Chaudhuri (Arjo)
D-MPNN Model Implementation for DeepChemAryan Amit Barsainyan
The Porting of Normalizing Flow model from TensorFlow to PyTorchJosé A. Sigüenza
Implement multi-step calculation protocolsDivyam Agarwal
Democratizing deep learning models for genomic dataPaulina
Implementing Ferminet, an Ab initio solution to many-electron systems using DNNsShai_pranesh
Porting xyz2mol to the RdKit coreSreya G

2021

7 acceptedShow

Large Scale Protein Modeling in DeepChemAlana Xiang
Tools for visualization and efficient editingMarc P. Masó
DeepChem RetrosynthesisAshwin M
3Dmol UI Design and Improved ControlsJaxmatrix
Make Deepchem More Robust: Implement Cutting-Edge Models and Other FeaturesAtreya Majumdar
Extended Interoperability of ChemTools and Quantum Chemistry SoftwareVictor Hugo Cano Gil
JaxModel: A high level API for building purely functional models suitable for Molecular Predictions & SimulationsM. Vignesh Venkataraman

2020

5 acceptedShow

Implementation of Modern Quantum Chemical Analysis in cclibMinsik Cho
Integrating Trained Neural Networks with RDKitManan Goel-1
Creating a Chemically Intelligent MongoDB Integration for RDKitcwzou
Implement a generalized file readerShrey Aryan
JAX Chem : JAX-based Deep Learning Library for complex and versatile chemical modelingsDaiki Nishikawa

2019

6 acceptedShow

CNN Scoring for Flexible DockingRocco Meli
Volumetric rendering for 3Dmol.jsBassem Samir
More Improved Coordinate Generation for Open Babel: Combining Fragment-based Method and Distance GeometryNaruki Yoshikawa
Project: neo4j integrationEvgeny Sorokin
Transfer Learning FrameworkVignesh Ram Somnath
Active Learning Environment In 3Dmol.jsKeshavan Seshadri

2018

7 acceptedShow

Implementing new parsersKunal Sharma
Imaging ToolsSkand Vishwanath Peri
Create a generalized fingerprinting APIBoran Adas
Avogadro 2: Molecular DynamicsAdarsh Balasubramanian
RDKit-MolVS Integration Project - GSoC 2018Susan Leung
MS/MS identification module for MZmine.Evgeny Sorokin
Fast, Efficient Fragment-Based Coordinate GenerationNaruki Yoshikawa

2017

6 acceptedShow

RDKIt - 3Dmol.js integrationMalitha Humayun Kabir
Computational Chemistry Web repositorynitish6174
cclib Project: Implement New WritersSagar Gaur
Intelligent LC/MS Feature DetectionDharak Tushar Shah
Visualization of MD trajectory files using Google cardboardManohar Karigerasi
MSDK-IO libraryAdhithya Rajagopal

2016

2 acceptedShow

Materials Science Advances in Avogadro 2Patrick Avery
Avogadro-2: Integration of cclib data parser using Chemical JSONSanjeed Schamnad