Research & Science · PyTorch · For researchers

Predicts how small molecules bind to a protein with DiffDock, covering batch docking, pose ranking by confidence and checks on the results; not for binding affinity.

K-Dense-AI/scientific-agent-skills

Predict genome-wide functional tracks (RNA-seq, CAGE, DNase, ChIP) from DNA sequence with Borzoi.

JimLiu/science-skills

Routes agents to the right tangermeme reference for analyzing trained genomic deep learning models, from attributions and motif experiments to variant effects and design.

jmschrei/tangermeme

Guides causal experiments on PyTorch models with pyvene, such as causal tracing, activation patching and interchange intervention training, to test how a model works.

Orchestra-Research/AI-Research-SKILLs

Detects CPU, GPU, memory and disk resources before heavy scientific tasks and writes a JSON file with advice on parallelism, out-of-core work and GPU use.

davila7/claude-code-templates

Query CZ CELLxGENE Census (61M+ cells). An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

Graph-based drug discovery toolkit. An agent skill from davila7/claude-code-templates.

davila7/claude-code-templates

PyTorch training reference: architecture choice by data type, scaling rules, a training loop, optimizer and learning-rate choices, and fixes for loss spikes or OOM.

Orchestra-Research/AI-Research-SKILLs

Cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry.

davila7/claude-code-templates

Builds and differentiates PennyLane quantum circuits, hybrid PyTorch or JAX models, molecular VQE and QAOA workflows.

K-Dense-AI/scientific-agent-skills

Builds and troubleshoots TorchDrug 0.2.1 workflows for molecular graphs, property prediction, self-supervised pretraining, molecule generation, retrosynthesis, protein representation learning, and…

K-Dense-AI/scientific-agent-skills

Write code that calls the installed nvMolKit Python API for GPU-accelerated, batched RDKit-style operations - Morgan fingerprints, Tanimoto/cosine similarity, ETKDG conformer embedding, MMFF/UFF…

NVIDIA-BioNeMo/bionemo-agent-toolkit

Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML.

K-Dense-AI/scientific-agent-skills

A skill your agent uses when creating, migrating, or debugging pixi environments, especially for scientific Python, bioinformatics, single-cell analysis, CUDA/PyTorch, Jupyter/VS Code kernels…

xuzhougeng/wisp-science

A skill your agent uses when writing or debugging nvMolKit Python code for GPU-accelerated RDKit fingerprints, similarity, conformers, clustering, and molecular searches.

NVIDIA/skills

PyTorch-native Graph Neural Network framework for molecules and proteins.

aipoch/medical-research-skills