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avocado_price_forecasting_with_gaussian_processes

cmsc-35300-final-project

Final project for CMSC 35300 Machine Learning

cobrapy

COBRApy is a package for constraint-based modeling of biological networks

deepdrivemd

Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding

deepdrivemd-pipeline

Implementation of DeepDriveMD using radical.entk workflow manager

diversesmiles

Select diverse subset of SMILE strings.

drug-design-spring-2022

Drug design project for CMSC 35360 (Spring 2022) Autonomous Laboratories

drugworkflows

Drug Workflow 0-2 per https://www.dropbox.com/s/ggj9e7j0clityj4/TargetingCOVID-19.pptx?dl=0#

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

hyperspace

Distributed Bayesian Optimization

md-tools

Collection of MD tools

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mdensemble

Run molecular dynamics ensemble simulations in parallel using OpenMM.

mfatoolkit

A toolkit for performing flux balance analysis, reaction network analysis, biochemical analysis, and biochemical property prediction

molecules

Machine learning for molecular dynamics.

optlang

optlang - sympy based mathematical programming language

ot2util

OT-2 protocol examples

parsl_object_registry

Registry system for managing the lifetime of expensive objects across different calls to workflow functions

pasc21-stream-ai-md

Analysis of PASC21 Stream-AI-MD runs

protein-search

Semantic similarity search for proteins.

pytorch-geometric-sandbox

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

reap-reinforcementlearningbasedadaptivesampling

repex

Python replica-exchange simulation facility for OpenMM.

s3-pipeline

sc20-gb-cs1-thetagpu-ai-driven-md

Stream-AI-MD: Streaming AI-driven Adaptive Molecular Simulations

transformers

🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

vec2text

utilities for decoding deep representations (like sentence embeddings) back to text

vim-config

Easy setup for vim

vllm-globus-compute

vLLM with Globus Compute