Pinned Repositories
activeLearningPFASLinear
Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water
integrin_molgen
Deep generative modeling of large multi-molecular systems
pines
Permutationally invariant networks for enhanced sampling (PINES)
chemcrow-public
Chemcrow
containers
singularity definitions of GROMACS
image_method_MICCoM
LAMMPS fix for calculating many-body forces using image method.
PySAGES
Python Suite for Advanced General Ensemble Simulations
sivadasetty's Repositories
sivadasetty/containers
singularity definitions of GROMACS
sivadasetty/chemcrow-public
Chemcrow
sivadasetty/image_method_MICCoM
LAMMPS fix for calculating many-body forces using image method.
sivadasetty/activeLearningPB2NP
Active learning of polarizable nanoparticle phase diagram
sivadasetty/PySAGES
Python Suite for Advanced General Ensemble Simulations
sivadasetty/SSAGES-public
Public release of SSAGES
sivadasetty/activeLearningPFAS
sivadasetty/AI-Descartes
Open source package for accelerated symbolic discovery of fundamental laws.
sivadasetty/bib-journal-abbreviation
This is a lightweight python script to abbreviate the journal names in your latex bib file.
sivadasetty/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
sivadasetty/denoising-diffusion-pytorch
Implementation of Denoising Diffusion Probabilistic Model in Pytorch
sivadasetty/dMap_JAX
Diffusions maps using JAX
sivadasetty/gpytorch
A highly efficient and modular implementation of Gaussian Processes in PyTorch
sivadasetty/integrin_data
Integrin data
sivadasetty/intro_chem_ml
Intro notebooks
sivadasetty/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
sivadasetty/mlcv_examples
sivadasetty/mlreview_notebooks
Jupyter notebooks for "A high-bias, low-variance introduction to Machine Learning for physicists"
sivadasetty/moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
sivadasetty/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
sivadasetty/principalcurve_integrin_structures
sivadasetty/RefineGNNplus
Make innovations onto the RefineGNN model. For example, one innovation is to replace the GRU used for the framework region with a Transformer encoder.
sivadasetty/rem_autograd
Relative entropy minimization using autograd
sivadasetty/samplingAutoencoder
Accelerated sampling framework with autoencoder-based method
sivadasetty/sivadasetty
sivadasetty/SRV
sivadasetty/UChicago_AIplusScience_code_workshops