Torsional Diffusion
gcorso
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
Ml AutomationReview before use
284GitHub
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Results · “molecular-biology”
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chem-solution-md
learningmatter-mit
Set up and run molecular dynamics simulations of molecules in explicit solvent boxes using Packmol for box construction and MLIPs for dynamics.
ChemistryClaude Code
161GitHub
chem-conformer-search
learningmatter-mit
Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting.
ChemistryClaude Code
161GitHub
chem-dft-orca-optimization
learningmatter-mit
Run DFT geometry optimization (minimization or TS search) on a molecular structure using ORCA via SCINE/ReaDuct wrapper.
ChemistryClaude Code
161GitHub
chem-irc-verification
learningmatter-mit
Verify non-periodic molecular TS connectivity with forward/reverse IRC using endpoint connectivity and RMSD checks.
ChemistryClaude Code
161GitHub
md
jinzhezenggroup
Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, t…
AutomationClaude Code
136GitHub
packmol-generate-mixture
jinzhezenggroup
A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and exec…
ResearchClaude Code
135GitHub
openbabel
jinzhezenggroup
A versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extrac…
DesignClaude Code
135GitHub
aviv-regev
K-Dense-AI
Applies the computational biology and AI-driven reasoning of Aviv Regev (computational biologist, Genentech, single-cell genomics). Use this skill whenever the user is d…
ResearchClaude Code
122GitHub
eric-s-lander
K-Dense-AI
Use this skill whenever you are reasoning about large-scale scientific projects, genomics, bioethics, data infrastructure, or long-term medical translation. Eric S. Land…
DesignClaude Code
122GitHub
demis-hassabis
K-Dense-AI
This skill channels the strategic and scientific reasoning of Demis Hassabis, CEO and co-founder of Google DeepMind, AlphaGo and AlphaFold, and 2024 Nobel Prize in Chemi…
ResearchClaude Code
122GitHub
daphne-koller
K-Dense-AI
Applies the reasoning style of Daphne Koller (machine learning pioneer, co-founder of Coursera, founder and CEO of Insitro). Use this skill whenever you encounter proble…
ResearchClaude Code
122GitHub
alterlab-cobrapy
AlterLab-IEU
Build and analyze genome-scale constraint-based metabolic models with COBRApy — flux balance analysis (FBA), flux variability analysis (FVA), gene and reaction knockouts…
DesignClaude Code
66GitHub
adhd
darkroomengineering
Parallel divergent ideation — spawns N isolated generator agents under different cognitive frames (regulator, biology, speedrunner, 10-year-old, zero-budget), then a cri…
DesignClaude Code
42GitHub
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