openscience

Run approved CPU or GPU work through OpenScience compute_job on the user's configured Modal account. Use for isolated scientific scripts, dependency provisioning, durable outputs, logs, status, cancellation, and recovery. Never invoke the Modal SDK or CLI directly.

Cost modeling and ROI analysis for specialized LLM development. Use when deciding whether to train a custom model, estimating total cost, or calculating break-even vs frontier APIs. Covers training costs, inference costs, and time-to-ROI projections.

Merge multiple fine-tuned models using mergekit to combine capabilities without retraining. Use when creating specialized models by blending domain-specific expertise (math + coding + chat), improving performance beyond single models, or experimenting rapidly with model variants. Covers SLERP, TIES-Merging, DARE, Task Arithmetic, linear merging, and production deployment strategies.

Reduce LLM size and accelerate inference using pruning techniques like Wanda and SparseGPT. Use when compressing models without retraining, achieving 50% sparsity with minimal accuracy loss, or enabling faster inference on hardware accelerators. Covers unstructured pruning, structured pruning, N:M sparsity, magnitude pruning, and one-shot methods.

Train Mixture of Experts (MoE) models using DeepSpeed or HuggingFace. Use when training large-scale models with limited compute (5× cost reduction vs dense models), implementing sparse architectures like Mixtral 8x7B or DeepSeek-V3, or scaling model capacity without proportional compute increase. Covers MoE architectures, routing mechanisms, load balancing, expert parallelism, and inference optimization.

Molecular cloning simulation and design. PCR amplicon prediction, restriction enzyme digestion, Golden Gate and Gibson assembly simulation, primer design, CRISPR sgRNA design, and plasmid annotation. For protein-level sequence analysis use biopython or esm; for database lookups use gene-database or ensembl-database.

End-to-end molecular docking pipeline. Target preparation, pocket detection, protein-ligand docking (DiffDock/Vina), scoring, interaction analysis, and pose ranking.

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.

Iterative lead optimization with analyze-reason-generate-verify-evaluate loop. Paper-backed (MT-Mol, DrugR, MultiMol).

Retrieve structurally similar compounds with known properties from ChEMBL/ZINC to ground predictions and inform optimization. Based on MolRAG (Xian 2025, ACL).

Publication-quality molecular visualization. 2D structure drawings (PNG/SVG), molecule grids with property annotations, scaffold highlighting, protein-ligand interaction diagrams, and interactive 3D views.

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

Pareto-aware molecular design balancing multiple ADMET properties simultaneously. Based on MultiMol (Yu 2025) and MOLLM (Ran 2025).

Educational GPT implementation in ~300 lines. Reproduces GPT-2 (124M) on OpenWebText. Clean, hackable code for learning transformers. By Andrej Karpathy. Perfect for understanding GPT architecture from scratch. Train on Shakespeare (CPU) or OpenWebText (multi-GPU).

GPU-accelerated data curation for LLM training. Supports text/image/video/audio. Features fuzzy deduplication (16× faster), quality filtering (30+ heuristics), semantic deduplication, PII redaction, NSFW detection. Scales across GPUs with RAPIDS. Use for preparing high-quality training datasets, cleaning web data, or deduplicating large corpora.

Evaluates LLMs across 100+ benchmarks from 18+ harnesses (MMLU, HumanEval, GSM8K, safety, VLM) with multi-backend execution. Use when needing scalable evaluation on local Docker, Slurm HPC, or cloud platforms. NVIDIA's enterprise-grade platform with container-first architecture for reproducible benchmarking.

NVIDIA's runtime safety framework for LLM applications. Features jailbreak detection, input/output validation, fact-checking, hallucination detection, PII filtering, toxicity detection. Uses Colang 2.0 DSL for programmable rails. Production-ready, runs on T4 GPU.

Comprehensive toolkit for creating, analyzing, and visualizing complex networks and graphs in Python. Use when working with network/graph data structures, analyzing relationships between entities, computing graph algorithms (shortest paths, centrality, clustering), detecting communities, generating synthetic networks, or visualizing network topologies. Applicable to social networks, biological networks, transportation systems, citation networks, and any domain involving pairwise relationships.

Train neural operators (FNO, DeepONet) to learn solution maps for parametric PDE families. Once trained, solve new PDE instances in milliseconds. Use when you need to solve many instances of the same PDE with different parameters/ICs/BCs.

Comprehensive biosignal processing toolkit for analyzing physiological data including ECG, EEG, EDA, RSP, PPG, EMG, and EOG signals. Use this skill when processing cardiovascular signals, brain activity, electrodermal responses, respiratory patterns, muscle activity, or eye movements. Applicable for heart rate variability analysis, event-related potentials, complexity measures, autonomic nervous system assessment, psychophysiology research, and multi-modal physiological signal integration.