Chimie computationnelle

Parcourez des skills pour les simulations moléculaires, découverte de médicaments, analyse ADME et criblage de composés chimiques.

≥48 résultats

healthcare-cdss-patterns

臨床意思決定支援システム（CDSS）パターン、医学的推論、およびエビデンスベースの実装。

healthcare-cdss-patterns

Clinical Decision Support System (CDSS) development patterns. Drug interaction checking, dose validation, clinical scoring (NEWS2, qSOFA), alert severity classification, and integration into EMR workflows. Use when building clinical decision support — drug interaction checks, dose validation, clinical scoring, or alert severity.

NousResearch/hermes-agent

Fast vector similarity search at billion scale.

NousResearch/hermes-agent

DSPy: declarative LM programs, auto-optimize prompts, RAG.

NousResearch/hermes-agent

Drug discovery: ChEMBL search, drug-likeness, interactions.

pinecone-research

NousResearch/hermes-agent

Agent RAG and long-term memory with Pinecone.

evaluating-llms-harness

NousResearch/hermes-agent

lm-eval-harness: benchmark LLMs (MMLU, GSM8K, etc.).

ruview-advanced-sensing

Advanced RuView capabilities — RuvSense multistatic sensing (attention-weighted fusion, geometric diversity, persistent field model), cross-viewpoint fusion across multiple nodes, RF tomography (ISTA L1 solver, voxel grids), longitudinal biomechanics drift, pre-movement intention signals, adversarial signal detection, and multistatic mesh security hardening. Use for research-grade or multi-node deployments.

ruview-applications

Run RuView sensing applications — presence/occupancy, breathing & heart rate, activity & fall detection, 17-keypoint pose estimation (WiFlow), sleep monitoring & apnea screening, environment mapping, Mass Casualty Assessment (MAT), and the 3D point-cloud fusion demo. Use when someone wants to actually *do* something with a working RuView setup.

Set up and run RuView mmWave / FMCW radar sensing — ESP32-C6 + Seeed MR60BHA2 (60 GHz, heart rate / breathing rate / presence) and HLK-LD2410 (24 GHz, presence + distance), plus mmWave↔WiFi-CSI sensor fusion (48-byte fused vitals, MR60BHA2/LD2410 auto-detect, v0.5.0+). Use when the deployment includes a millimetre-wave radar alongside or instead of WiFi CSI.

fs-notebook-tabs

nexu-io/open-design

A computer-science capstone: an on-device ML keyboard that predicts next words privately — problem, method, evaluation, and defense answers. Built as a decision-grade coursework defense deck for professor, defense committee.

nexu-io/open-design

GLSL shader techniques for ray marching, fluid simulation, particle systems, and procedural generation. Useful for hero visuals and motion stills.

Vector search via embeddings_* (large-scale HNSW) and ruvllm_hnsw_* (WASM router for ≤11 hot patterns), with RaBitQ 1-bit quantization for 32× memory reduction

use-vishot-with-capacitor

Capture deterministic Capacitor application screens with Vishot. Use when the selected Vishot target is a Capacitor app and Codex must capture its locally served WebView at mobile dimensions or distinguish WebView evidence from native-shell evidence.

use-vishot-with-electron

Capture deterministic Electron windows with Vishot. Use when the selected Vishot target is an Electron application and Codex must identify, prepare, and capture one or more renderer windows without relying on window creation order or agent-browser.

cli-anything-unimol-tools

HKUDS/CLI-Anything

Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.

cli-anything-unimol-tools

HKUDS/CLI-Anything

Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.

embedding-strategies

wshobson/agents

Select and optimize embedding models for semantic search and RAG applications. Use when choosing embedding models, implementing chunking strategies, or optimizing embedding quality for specific domains.

K-Dense-AI/scientific-agent-skills

How to use the Adaptyv Bio Foundry API and Python SDK for protein experiment design, submission, and results retrieval. Use this skill whenever the user mentions Adaptyv, Foundry API, protein binding assays, protein screening experiments, BLI/SPR assays, thermostability assays, or wants to submit protein sequences for experimental characterization. Also trigger when code imports `adaptyv`, `adaptyv_sdk`, or `FoundryClient`, or references `foundry-api-public.adaptyvbio.com`.

K-Dense-AI/scientific-agent-skills

Google quantum computing framework. Use when targeting Google Quantum AI hardware, designing noise-aware circuits, or running quantum characterization experiments. Best for Google hardware, noise modeling, and low-level circuit design. For IBM hardware use qiskit; for quantum ML with autodiff use pennylane; for physics simulations use qutip.

K-Dense-AI/scientific-agent-skills

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

K-Dense-AI/scientific-agent-skills

Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.

K-Dense-AI/scientific-agent-skills

Query the Cancer Dependency Map (DepMap) for cancer cell line gene dependency scores (CRISPR Chronos), drug sensitivity data, and gene effect profiles. Use for identifying cancer-specific vulnerabilities, synthetic lethal interactions, and validating oncology drug targets.

K-Dense-AI/scientific-agent-skills

DiffDock and DiffDock-L molecular docking. Use for protein-small-molecule pose prediction from PDB or sequence plus SMILES/SDF/MOL2, batch docking, virtual screening, and pose-confidence interpretation. Not for binding affinity prediction.

K-Dense-AI/scientific-agent-skills

Plan, configure, inspect, restart, and analyze bounded FluidSim computational-fluid-dynamics simulations with explicit numerical-validity and HPC safety checks. Use for FluidSim solver selection, parameter review, FFT/MPI setup, output diagnostics, or restart compatibility.

K-Dense-AI/scientific-agent-skills

Lightweight WSI tile extraction and preprocessing. Use for basic slide processing, tissue detection, tile extraction, and stain normalization for H&E images. Best for simple pipelines, dataset preparation, and quick tile-based analysis. For advanced spatial proteomics, multiplexed imaging, or deep learning pipelines use pathml.

imaging-data-commons

K-Dense-AI/scientific-agent-skills

Query and download public cancer imaging data from NCI Imaging Data Commons. Invoke for any question about IDC collections, cancer imaging datasets, DICOM data access, radiology (CT, MR, PET) or pathology AI training sets, metadata queries, visualization, or license checks — even when the user doesn't explicitly mention "IDC". No authentication required.

K-Dense-AI/scientific-agent-skills

Process, clean, compare, and search tandem mass spectra with matchms. Use for MS/MS file I/O, metadata harmonization, peak filtering, spectral similarity, library matching, score matrices, and molecular-similarity networks. Use pyopenms instead for LC-MS feature detection or proteomics pipelines.

K-Dense-AI/scientific-agent-skills

Medicinal chemistry filters for compound triage. Apply drug-likeness rules (Lipinski, Veber, CNS), structural alert catalogs (PAINS, NIBR, ChEMBL), complexity metrics, and the medchem query language for library filtering.

molecular-dynamics

K-Dense-AI/scientific-agent-skills

Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics.

K-Dense-AI/scientific-agent-skills

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

K-Dense-AI/scientific-agent-skills

Particle Image Velocimetry (PIV) analysis with OpenPIV. Use when extracting velocity fields from PIV image pairs, analyzing fluid dynamics or flow visualization experiments, cross-correlating interrogation windows, validating and replacing spurious PIV vectors, or computing vorticity, strain rate, and turbulence statistics from measured velocity fields.

K-Dense-AI/scientific-agent-skills

Pharmacokinetic and pharmacodynamic modelling and simulation - non-compartmental analysis, compartmental and population PK, PK/PD and exposure-response, TMDD, PBPK orientation, bioequivalence, allometric scaling and first-in-human dose, drug interaction prediction, and Bayesian therapeutic drug monitoring. Use when analysing concentration-time data, deriving exposure metrics, fitting PK or PD models, or evaluating dosing regimens. Triggers include "pharmacokinetics", "pharmacodynamics", "PK/PD", "NCA", "non-compartmental", "AUC", "Cmax", "lambda z", "half-life", "clearance", "volume of distribution", "compartmental model", "population PK", "popPK", "NONMEM", "nlmixr2", "Pharmpy", "Monolix", "exposure-response", "Emax", "EC50", "indirect response", "effect compartment", "TMDD", "PBPK", "bioequivalence", "RSABE", "ABEL", "allometric scaling", "first-in-human", "MABEL", "drug-drug interaction", "DDI", "ICH M12", "concentration-QTc", "therapeutic drug monitoring", "MIPD", and "dosing regimen".

K-Dense-AI/scientific-agent-skills

Complete mass spectrometry analysis platform. Use for proteomics and metabolomics workflows—feature detection, peptide/protein identification, label-free and isobaric quantification, adduct/accurate-mass annotation, and complex LC-MS/MS pipelines. Supports extensive file formats and algorithms. For simple spectral comparison and small-molecule library matching use matchms.

K-Dense-AI/scientific-agent-skills

Build, simulate, transpile, and execute quantum circuits with Qiskit and IBM Quantum Runtime. Use for Qiskit 2.x circuits and operators, V2 Sampler or Estimator primitives, target-aware transpilation, local or noisy simulation, IBM QPU execution, Runtime sessions or batches, error mitigation, and Qiskit ecosystem packages.

K-Dense-AI/scientific-agent-skills

Simulate and audit closed and open quantum-system models with QuTiP 5, including deterministic, trajectory, steady-state, spectral, and phase-space workflows. Use for local quantum-dynamics work where physical assumptions, dimensions, and numerical convergence must be explicit.

K-Dense-AI/scientific-agent-skills

Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.

K-Dense-AI/scientific-agent-skills

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. Use for pKa and macropKa prediction, conformer and tautomer ensembles, docking and analogue docking, protein-ligand cofolding, MSA generation, molecular dynamics, permeability, descriptor workflows, and related small-molecule or protein modeling tasks. Ideal for programmatic batch screening, multi-step chemistry pipelines, and workflows that would otherwise require maintaining local HPC/GPU infrastructure.

stable-baselines3

K-Dense-AI/scientific-agent-skills

Production-ready reinforcement learning algorithms (PPO, SAC, DQN, TD3, DDPG, A2C) with scikit-learn-like API. Use for standard RL experiments, quick prototyping, and well-documented algorithm implementations. Best for single-agent RL with Gymnasium environments. For high-performance parallel training, multi-agent systems, or custom vectorized environments, use pufferlib instead.

anthropics/claude-plugins-official

Solve competition math problems (IMO, Putnam, USAMO, AIME) with adversarial verification that catches the errors self-verification misses. Activates when asked to 'solve this IMO problem', 'prove this olympiad inequality', 'verify this competition proof', 'find a counterexample', 'is this proof correct', or for any problem with 'IMO', 'Putnam', 'USAMO', 'olympiad', or 'competition math' in it. Uses pure reasoning (no tools) — then a fresh-context adversarial verifier attacks the proof using specific failure patterns, not generic 'check logic'. Outputs calibrated confidence — will say 'no confident solution' rather than bluff. If LaTeX is available, produces a clean PDF after verification passes.

tirth8205/code-review-graph

Review only changes since last commit using impact analysis. Token-efficient delta review with automatic blast-radius detection.

awq-quantization

davila7/claude-code-templates

Activation-aware weight quantization for 4-bit LLM compression with 3x speedup and minimal accuracy loss. Use when deploying large models (7B-70B) on limited GPU memory, when you need faster inference than GPTQ with better accuracy preservation, or for instruction-tuned and multimodal models. MLSys 2024 Best Paper Award winner.

gguf-quantization

davila7/claude-code-templates

GGUF format and llama.cpp quantization for efficient CPU/GPU inference. Use when deploying models on consumer hardware, Apple Silicon, or when needing flexible quantization from 2-8 bit without GPU requirements.

hqq-quantization

davila7/claude-code-templates

Half-Quadratic Quantization for LLMs without calibration data. Use when quantizing models to 4/3/2-bit precision without needing calibration datasets, for fast quantization workflows, or when deploying with vLLM or HuggingFace Transformers.

qdrant-vector-search

davila7/claude-code-templates

High-performance vector similarity search engine for RAG and semantic search. Use when building production RAG systems requiring fast nearest neighbor search, hybrid search with filtering, or scalable vector storage with Rust-powered performance.

davila7/claude-code-templates

Autonomous biomedical AI agent framework for executing complex research tasks across genomics, drug discovery, molecular biology, and clinical analysis. Use this skill when conducting multi-step biomedical research including CRISPR screening design, single-cell RNA-seq analysis, ADMET prediction, GWAS interpretation, rare disease diagnosis, or lab protocol optimization. Leverages LLM reasoning with code execution and integrated biomedical databases.

chembl-database

davila7/claude-code-templates

Query ChEMBL's bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

davila7/claude-code-templates

Quantum computing framework for building, simulating, optimizing, and executing quantum circuits. Use this skill when working with quantum algorithms, quantum circuit design, quantum simulation (noiseless or noisy), running on quantum hardware (Google, IonQ, AQT, Pasqal), circuit optimization and compilation, noise modeling and characterization, or quantum experiments and benchmarking (VQE, QAOA, QPE, randomized benchmarking).