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Designs adaptive clinical trials including group-sequential (O'Brien-Fleming, Pocock, Lan-DeMets spending), sample-size re-estimation (blinded Friede-Kieser, unblinded Cui-Hung-Wang, Mehta-Pocock promising zone), seamless Phase 2/3 with treatment-arm selection, population enrichment, and response-adaptive randomisation. Covers FDA 2019 Final Adaptive Designs Guidance, FDA 2022 Master Protocols, and ICH E20 Step 2b/3 draft (June 2025, NOT final). Use when planning interim analyses, sample-size re-estimation, or master/platform-trial designs.

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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.

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This skill should be used at the start of any computationally intensive scientific task to detect and report available system resources (CPU cores, GPUs, memory, disk space). It creates a JSON file with resource information and strategic recommendations that inform computational approach decisions such as whether to use parallel processing (joblib, multiprocessing), out-of-core computing (Dask, Zarr), GPU acceleration (PyTorch, JAX), or memory-efficient strategies. Use this skill before running analyses, training models, processing large datasets, or any task where resource constraints matter.

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Package agent-generated scientific code, figures, tables, data, logs, and conclusions into a navigable workspace result with stable paths and a concise manifest. Use near the end of computational tasks.

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Fine-tune LLMs using reinforcement learning with TRL - SFT for instruction tuning, DPO for preference alignment, PPO/GRPO for reward optimization, and reward model training. Use when need RLHF, align model with preferences, or train from human feedback. Works with HuggingFace Transformers.

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Provides guidance for mechanistic interpretability research using TransformerLens to inspect and manipulate transformer internals via HookPoints and activation caching. Use when reverse-engineering model algorithms, studying attention patterns, or performing activation patching experiments.

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Train Physics-Informed Neural Networks (PINNs) using DeepXDE. Solve forward and inverse PDE problems by embedding physics equations into the neural network loss function. Supports 1D/2D/3D, time-dependent, and parametric PDEs.

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Build training datasets for LLM specialization from production data, frontier model distillation, and synthetic bootstrapping. Use when formatting production logs into SFT data, distilling from frontier APIs, or preparing data for fine-tuning. Covers JSONL formatting, data quality validation, deduplication, and train/eval splitting.

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Visualize training metrics, debug models with histograms, compare experiments, visualize model graphs, and profile performance with TensorBoard - Google's ML visualization toolkit

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Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

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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.

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Provides guidance for training and analyzing Sparse Autoencoders (SAEs) using SAELens to decompose neural network activations into interpretable features. Use when discovering interpretable features, analyzing superposition, or studying monosemantic representations in language models.

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Solve partial differential equations — finite differences, spectral methods, and physics-informed neural networks (PINNs via DeepXDE). Supports 1D/2D/3D, steady/transient, linear/nonlinear PDEs with Dirichlet, Neumann, and periodic boundary conditions.

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RNN+Transformer hybrid with O(n) inference. Linear time, infinite context, no KV cache. Train like GPT (parallel), infer like RNN (sequential). Linux Foundation AI project. Production at Windows, Office, NeMo. RWKV-7 (March 2025). Models up to 14B parameters.

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High-level PyTorch framework with Trainer class, automatic distributed training (DDP/FSDP/DeepSpeed), callbacks system, and minimal boilerplate. Scales from laptop to supercomputer with same code. Use when you want clean training loops with built-in best practices.

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Solve ordinary differential equations (initial and boundary value problems). Supports stiff/non-stiff systems, event detection, Hamiltonian/symplectic integration, parameter sweeps, and phase space analysis. Use for any ODE system in physics, engineering, or applied math.

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Query physics databases — NIST CODATA constants, NIST Chemistry WebBook, Materials Project, Particle Data Group (PDG), OEIS sequences. Always use these instead of hardcoding physical constants.

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High-performance reinforcement learning framework optimized for speed and scale. Use when you need fast parallel training, vectorized environments, multi-agent systems, or integration with game environments (Atari, Procgen, NetHack). Achieves 2-10x speedups over standard implementations. For quick prototyping or standard algorithm implementations with extensive documentation, use stable-baselines3 instead.

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Discover conserved quantities and symmetries from trajectory data. Identifies energy, momentum, angular momentum, and custom invariants using neural networks and symbolic methods. Inspired by Noether's theorem.

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Hamiltonian mechanics — symplectic integrators (leapfrog, Yoshida), Hamilton's equations, Poisson brackets, canonical transformations, action-angle variables, and KAM theory analysis. Use for energy-conserving long-time integration of conservative systems.

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Computational fluid dynamics — Navier-Stokes solvers, lid-driven cavity, channel flow, vortex methods, turbulence statistics, drag/lift computation. Spectral and finite-difference methods for incompressible and compressible flows.

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Expert guidance for Fully Sharded Data Parallel training with PyTorch FSDP - parameter sharding, mixed precision, CPU offloading, FSDP2

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Framework for computational fluid dynamics simulations using Python. Use when running fluid dynamics simulations including Navier-Stokes equations (2D/3D), shallow water equations, stratified flows, or when analyzing turbulence, vortex dynamics, or geophysical flows. Provides pseudospectral methods with FFT, HPC support, and comprehensive output analysis.

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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.

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