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Fast and accurate Active SAmpling method for Pairwise comparisons
ANI-1 neural net potential with python interface (ASE)
Software package for computer aided synthesis planning
http://askcos.mit.edu
An R script that uses MACCS166 chemical fingerprint and calculates Jaccard Index/Tanimoto Coefficient for a list of Aspartate Racemase Ligands
ASPEN repository, associated with 2019 publication
https://arxiv.org/abs/2102.11439
Translates an R function into an external pointer to a C++ function. The typical use case intended by 'ast2ast' are functions describing ode-systems.
Case study analysis of publicly available AstraZeneca data sets CHEMBL3301363 and CHEMBL3301365
Language models for astrochemistry
Cheminformatics tools for astrochemistry
A pipeline especially built for computing several single-cell datasets
Computer-assisted de novo design of natural product mimetics offers a viable strategy to reduce synthetic efforts and obtain natural-product-inspired bioactive small molecules but suffers from several limitations. Deep Learning techniques can help address these shortcomings. We propose the generation of synthetic molecule structures that optimizes the binding affinity to a target. To achieve this, we leverage on important advancements in Deep Learning. Our approach generalizes to systems beyond the source system and achieves generation of complete structures that optimize the binding to a target unseen during training. Translating the input sub-systems into the latent space permits the ability to search for similar structures and the sampling from the latent space for generation.
This repository contains supplementary materials for the Alternative to Laboratory Animals publication about data reproducibility in animal testing and the impact of data curation on machine learning models.
Analysis and design of protein-protein or protein-peptide interactions based on atlas database.
Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning
A repo for the code developed for extracting atomic coordinates and energies to train atomic NNs and neural network potentials.
Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges.
Maps atoms from reactants to products in a reaction.
Code for paper "ATSE: a peptide toxicity predictor by exploiting structural and evolutionary information based on graph neural network and attention mechanism"
toxcast AUC 0.803
AutoFlow : Automatic machine learning workflow modeling platform
Auto Modeling in Statistical Inference
A program to automatically process qPCR data from csv files in any PCR machine. To create a normalized table of RNA/DNA quantities, statistics and bar charts.
Python based framework for Automatic AI for Regression and Classification over numerical data. Performs model search, hyper-parameter tuning, and high-quality Jupyter Notebook code generation.
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.