danisetiawan

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Dani Setiawan's starred repositories

viamd

Visual Interactive Analysis of Molecular Dynamics

Language:C++MIT25900

generative_agents

Generative Agents: Interactive Simulacra of Human Behavior

Apache-2.01561300

langflow

⛓️ Langflow is a visual framework for building multi-agent and RAG applications. It's open-source, Python-powered, fully customizable, model and vector store agnostic.

Language:JavaScriptMIT1887200

Cheminformatics-Teaching-Material

Resources, Code, and Other things I use to teach Cheminformatics.

Language:Rich Text Format13100

SciCompforChemists

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

Language:Jupyter Notebook18700

courses

This repository is a curated collection of links to various courses and resources about Artificial Intelligence (AI)

Language:Python465800

making-it-rain

Cloud-based molecular simulations for everyone

Language:Rich Text FormatMIT37100

pylj

Teaching Utility for Classical Atomistic Simulation.

Language:PythonMIT2900

biosim4

Biological evolution simulator

Language:C++NOASSERTION308700

LLM-As-Chatbot

LLM as a Chatbot Service

Language:PythonApache-2.0324500

explainx

Explainable AI framework for data scientists. Explain & debug any blackbox machine learning model with a single line of code. We are looking for co-authors to take this project forward. Reach out @ ms8909@nyu.edu

Language:Jupyter NotebookMIT39600

first-order-model

This repository contains the source code for the paper First Order Motion Model for Image Animation

Language:Jupyter NotebookMIT1427300

lime

Lime: Explaining the predictions of any machine learning classifier

Language:JavaScriptBSD-2-Clause1137500

torchdrug

A powerful and flexible machine learning platform for drug discovery

Language:PythonApache-2.0140700

MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Language:PythonMIT82200

nn-zero-to-hero

Neural Networks: Zero to Hero

Language:Jupyter NotebookMIT1070000

cime

cime public repository

Language:TypeScript2900

ChEMBL_Structure_Pipeline

ChEMBL database structure pipelines

Language:PythonMIT17900

pyvenn

Python module for plotting Venn diagrams of 2..6 sets

Language:Jupyter NotebookGPL-3.011800

delfta

Δ-QML for medicinal chemistry

Language:PythonAGPL-3.09600

Dreambooth-Stable-Diffusion

Implementation of Dreambooth (https://arxiv.org/abs/2208.12242) with Stable Diffusion

Language:Jupyter NotebookMIT749200

PaRoutes

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

Language:PythonApache-2.06600

AutoDock-Vina

AutoDock Vina

Language:C++Apache-2.054900

software-development

A primer on software development best practices for computational chemistry

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Language:PythonMIT36800

chemprop

Message Passing Neural Networks for Molecule Property Prediction

Language:PythonNOASSERTION159600

streamlit-aggrid

Implementation of Ag-Grid component for Streamlit

Language:PythonMIT97000

stmol

This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.

Language:PythonMIT17400

CGRtools

CGRs, molecules and reactions manipulation

Language:PythonLGPL-3.04100

GLN

Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network

Language:PythonMIT11000