Synthetic Sandbox for Training Machine Learning Engineering Agents

Machine learning engineering (MLE) agents have made substantial progress, but learning through ML experimentation remains costly in time and computation. Synthetic environments reduce these costs while introducing variations in data and experimental settings that require task-specific diagnosis. Access to diagnostic tools alone does not ensure that agents learn when to use them or how to act on their findings. We introduce ToolMLBench, a suite of executable tools for data inspection, code verification, and experiment diagnosis, together with an SFT and RL pipeline for learning their use. Diagnostic calls acquire evidence whose value depends on subsequent decisions, so final outcomes provide limited guidance on which calls to reinforce. We address this challenge with SPICE, which measures how privileged context changes the likelihood of a sampled tool action and uses this difference as a turn-level reward alongside the final outcome. We train on 80 synthetic tasks and evaluate on 25 in-domain and 10 out-of-domain tasks. Providing tool interfaces and descriptions alone yields inconsistent gains across unadapted models. With the same diagnostic interface, our training pipeline raises in-domain success from 24.8% to 52.4% for Qwen3-8B and from 35.6% to 69.2% for Qwen3.5-35B-A3B. The latter also improves from 31% to 48% out-of-domain, supporting learned diagnostic tool use on held-out sources and targets.

With the advent of AI agents, automated scientific discovery is becoming an increasingly plausible goal. However, training agents to autonomously execute the engineering-heavy labor of machine learning (ML) research requires massive, process-level supervision. Existing static benchmarks omit critical intermediate steps such as debugging and incremental reasoning, and manual data collection is prohibitively expensive. To overcome this data bottleneck, we introduce ML-AutoResearch (ML-AR), a scalable pipeline for automatically generating synthetic, end-to-end ML research tasks. Each task defines a complete research cycle, including problem specification, dataset selection, baseline implementation, and iterative improvement. To ensure realism and executability, tasks are grounded in real-world datasets and refined via an automated self-debugging procedure without requiring human supervision. We construct a large-scale dataset of teacher trajectories on these synthetic tasks to train student agents via supervised fine-tuning. We evaluate the resulting agents across 3 diverse ML research benchmarks. Our comprehensive experiments across 2 distinct model families and 3 model sizes demonstrate that training on ML-AR trajectories yields consistent and significant capability gains. Fine-tuning improves the Aggregation Under the Performance (AUP) by up to 9% and substantially boosts overall pass rates, highlighting robust out-of-domain generalization.

Reinforcement learning has emerged as the dominant paradigm for training large language model (LLM) agents that interact with executable sandboxes. State-of-the-art algorithms such as PPO, RLOO, and GRPO inherit their rollout topology from RLHF: for each prompt, N independent trajectories are sampled from the initial state, and an advantage is computed by subtracting a group baseline. This design ignores a defining property of agent sandboxes. They are deterministic, snapshottable, and resumable from any intermediate state. We argue that this property enables a fundamentally different rollout topology: rather than N independent trees of depth T, one can construct a single tree of N leaves whose siblings share prefixes, and therefore share variance. We instantiate this idea as Branching Policy Optimization (BPO), a sandbox-native RL algorithm that (i) adaptively snapshots the sandbox at high-entropy decision points along a backbone trajectory, (ii) forks K alternative actions per branch point and rolls out each to termination, and (iii) computes per-step advantages from sibling returns rather than from independent prompts. We prove this estimator is unbiased and has strictly lower variance than the trajectory-level baseline, with the reduction equal to the prefix-explained portion of return variance. On WebShop, ALFWorld, and SWE-bench Verified with Qwen2.5-7B and Llama-3.1-8B backbones, BPO improves success by 3.6--6.1 absolute points over GRPO and RLOO at matched compute, halves gradient-norm variance, and matches the best baseline using 38% fewer policy updates.