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Carnegie Mellon University

Olexandr Isayev

Connecting artificial intelligence (AI) with chemical sciences.

GitHub @olexandr Website

Followers

292

Public repos

27

Stars (recent)

749

Ecosystems

1

Projects

Repositories this builder owns.

orca-external-tools

This repository contains wrapper scripts compatible with the otool_external interface in ORCA.

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

1

ORCA Python Interface

ANI-1 neural net potential with python interface (ASE)

Connected narratives

AI Agents Consumer Crypto SocialFi Stablecoins Agent Commerce Onchain Apps

Related builders

Others building in the same ecosystem.

aimnet-model-zoo

No description.

A data set of 20 million calculated off-equilibrium conformations for organic molecules

Deep Reinforcement Learning for de-novo Drug Design

covid-in-vitro-screening-data

Experimental screen of COVID inhibitors with SMILES strings and ChEMBL ids

Recent activity

Most recently pushed work.

isayev/orca-external-tools
pushed 2mo ago
isayev/pysisyphus
pushed 2mo ago
isayev/opi
pushed 2mo ago
isayev/ASE_ANI
pushed 28mo ago