nkkchem
Applied Math, Machine Learning, Probabilistic programming, Computational Chemistr/Biology
Pacific Northwest National LaboratoryRichland
Pinned Repositories
AMEnCovDock
Boltzmann
Simulation software for biochemical systems that use mass action kinetics based on maximum entropy production.
CompMolNWChem
CompMolNWChem_Thermo
pf-gnn_pli
3D_Scaffold
bayesian-inference
CME-QM
pf-gnn_pli
cactus
LLM Agent that leverages cheminformatics tools to provide informed responses.
nkkchem's Repositories
nkkchem/pf-gnn_pli
nkkchem/AMEnCovDock
nkkchem/CompMolNWChem
nkkchem/CompMolNWChem_Thermo
nkkchem/hackathon
nkkchem/LLMsPracticalGuide
A curated list of practical guide resources of LLMs (LLMs Tree, Examples, Papers)
nkkchem/3D_Scaffold
nkkchem/alphafold
Open source code for AlphaFold.
nkkchem/alphafold2
To eventually become an unofficial Pytorch implementation of Alphafold2, as details of the architecture get released
nkkchem/AMECovDock
nkkchem/Apollo1060
Data and models (with prediction scripts) used in publications related to Apollo1060 platform
nkkchem/Awesome-LLMs-Datasets
Summarize existing representative LLMs text datasets.
nkkchem/bayesian-inference
nkkchem/cactus
LLM Agent that leverages cheminformatics tools to provide informed responses.
nkkchem/chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
nkkchem/CompoundSetUtils
nkkchem/computation-thru-dynamics
Understanding computation in artificial and biological recurrent networks through the lens of dynamical systems.
nkkchem/COVID19DDC
Repository for COVID19 drug discovery consortium
nkkchem/Darwin
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
nkkchem/DeepFRI
Deep functional residue identification
nkkchem/genedisco
GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.
nkkchem/genslm
GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics
nkkchem/intro_to_llm_agents
Simple introduction to LLM Agents
nkkchem/ml_uvvis
nkkchem/ModelSEEDDatabase
This repository contains the definitive copy of the biochemistry and metadata used to construct models using the ModelSEED/ProbAnno approach
nkkchem/PLM-PLI
A novel method that quantitatively evaluates the impact of PLM in PLI predictions.
nkkchem/program-milestones
Repository for materials related to program milestone hackathon and evaluation events
nkkchem/SCA24_Hackathon
Trillion Parameter Consortium: Open Hackathon for Advancing AI in Science
nkkchem/vllm
A high-throughput and memory-efficient inference and serving engine for LLMs
nkkchem/Yeast-Species-GEMs
A universal metabolic model (pan-GEM) for current 332 existing yeast species, based on which we will build the specific GEMs of high quality for each yeast species.