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Advancing Open Source & Open Science for Chemistry
Science and medicine
Enhancing Avogadro for Biomolecular Modeling
Last year there was some work regarding Avogadro's usability as a tool for bioinformatics. My proposal is working along the same line, giving...
Deepchem - Pytorch Lightning
Pytorch Lightning provides framework and functionalities for building and training PyTorch models. If integrated with deepchem, PyTorch-lightning...
Positive Semi-definite Procrustes (PSDP) Problem
Alapan Chaudhuri (Arjo)
Procrustes (a part of Theochem by QC-Devs) is a library for finding the optimal transformation that makes two matrices as close as possible to each...
D-MPNN Model Implementation for DeepChem
Aryan Amit Barsainyan
The DeepChem project aims to create high-quality, open-source tools to democratize the use of deep learning in drug discovery, materials science,...
The Porting of Normalizing Flow model from TensorFlow to PyTorch
José A. Sigüenza
TensorFlow, Keras, and PyTorch are the most prominent libraries used for building DL and ML models. The use of PyTorch, as the primary backend for...
Implement multi-step calculation protocols
CalcUS aims to democratize access to computational chemistry by providing a user-friendly web interface to simplify running and analyzing quantum...
Democratizing deep learning models for genomic data
The project I am proposing would expand DeepChem’s tools for working with genomic datasets for drug discovery thus strengthening DeepChem’s new...
Implementing Ferminet, an Ab initio solution to many-electron systems using DNNs
Implementation of Ferminet with PyTorch. Ferminet is a neural-network-based Variational Monte-Carlo technique that aims to minimize the local energy...
Porting xyz2mol to the RdKit core
This project aims to construct a C++ implementation of the Python package xyz2mol from Prof. Jan H. Jensen’s research group...