architvasan
I am a postdoctoral researcher at Argonne LCF working on cancer drug discovery using machine learning and molecular simulation.
Pinned Repositories
ESM_BindAlign
3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
alcf_tutorial
alcf_tutorial_2023
AutomateSims
Benchmarks
ECP-CANDLE Benchmarks
BSD_Workshop
DPO_ChemGeneration
DrugScreeningPipeline
FinetuneChemGPT
architvasan's Repositories
architvasan/OpenMM_Tests_Sunspot
architvasan/MLDocking_Dragon
architvasan/DPO_ChemGeneration
architvasan/openmm_sycl
OpenMM is a toolkit for molecular simulation using high performance GPU code.
architvasan/mdensemble
Run molecular dynamics ensemble simulations in parallel using OpenMM.
architvasan/ProteinLigandMPI
architvasan/PeptideDesign_OMM
architvasan/python-package-template
Template for Python Projects
architvasan/Uchic_Aur_Screens
architvasan/Pharmacokinetic_Modeling
architvasan/AutomateSims
architvasan/pref-opt-for-mols
Supporting code for "Preference Optimization for Molecular Language Models"
architvasan/ScaffoldGraphGeometric
architvasan/MichiganTutorialMolecularData
architvasan/BSD_Workshop
architvasan/SST_Pytorch
architvasan/MDDiscretizationScripts
architvasan/VirtualScreenTransformers
architvasan/ESM_BindAlign
architvasan/REINVENT_Anesthetics
architvasan/multi-rl-mdintel_test
architvasan/HPC_SurrogateScreens
architvasan/LLMWorkshop
architvasan/PARP_TAXOL
architvasan/MultiTaskTox
architvasan/OpenMM_Workflow
architvasan/llm_experimentation
Just me playing around with LLMs
architvasan/Benchmarks
ECP-CANDLE Benchmarks
architvasan/DrugScreeningPipeline
architvasan/Model-generation
Python scripts to generate an MD-ready model from smiles strings