Chenyan Xiong
Publications
One Run Is Not an Idea: The Implementation Lottery in Automated Research
Automated research systems use experimental scores both to deliver artifacts and to decide which ideas to retain, transfer, and pursue. Yet one run scores one implementation of an idea. Crediting that realization-level score as evidence about the parent mechanism creates the \emph{implementation lottery}, in which an idea-level conclusion depends on which plausible implementation was sampled. The mismatch is structural whenever one run updates beliefs about a mechanism. We estimate its magnitude. The \emph{Idea Reliability Audit} measures \emph{idea reliability} by validating and freezing candidate cards, sampling fresh-session implementations, using outcome-blind fidelity labels, and rerunning saved artifacts. It reports idea ICC and leave-one-implementation-out (LOO) winner reversal. Prior work generally repeats the task; we repeat the idea. Across 312 assignments on 13 tabular tasks and two coding-agent setups, implementation variance was more than five and ten times same-artifact rerun variance, respectively, and the winner from one implementation draw differed from the winner under the other-two mean in 25.6\% and 43.6\% of decisions. Reversal survives card-level filtering under two outcome-blind review rules. An exploratory diagnostic on three materials-regression workflows with a deterministic evaluator also finds implementation variation dominating the decomposition. These findings distinguish idea reliability from best-of-$N$ artifact utility. Before a score guides idea-level branching, transfer, or research memory, evidence should cover multiple implementations.
Closed-loop Auto Research for Molecular Property Prediction: Discovering and Certifying Generalizable Improvements
Closed-loop Auto Research extends automated machine learning from fixed-dataset fitting to changing the research workflow, with language-model agents editing representations and model code and acquiring external evidence. Molecular property prediction spans many small endpoints. We ask whether this action space yields improvements generalizing beyond the validation signal selecting them. We isolate three Auto Research axes, features, models, and external evidence, under a file-level ablation lock attributing each gain to one axis over a strong baseline. Across 36 endpoints in three benchmark suites we score each selected configuration once on a held-out test whose labels the search never read. A routed pipeline taking each endpoint's best validation axis reaches positive held-out gains of 0.013, 0.011, and 0.042, the transferable axis differing by suite, data on TDC, model on Polaris, feature and model on MoleculeNet. The largest model-search gain falls from 0.041 on validation to 0.003 on test, while curated data reaches 0.022 but negative 0.019 on test, two non-transfer signatures. Curated external data raises held-out CYP2C9-substrate performance by 0.17 and half-life by 0.08, admitted through a contamination filter rejecting same-source files overlapping 64 to 89 percent of test structures, necessary but not sufficient for transfer. A matched-trial automated machine learning control did not reproduce the agent's code-level model intervention, reaching 0.006 against 0.042, and the pipeline stays competitive with an 84M-parameter pretrained 3D model on the shared training split. The experiments stay within molecular property prediction, but separating discovery from held-out certification is a domain-agnostic lesson for any closed-loop system optimising a proxy for a held-out quantity.
Effective Reinforcement Learning for Agentic Search by Recycling Zero-Variance Queries During Training
The use of GRPO-style algorithms has become the standard strategy for training LLM search agents under outcome-only rewards. With these algorithms, a query contributes to parameter updates only when its rollout group mixes successes and failures; all-correct (too-easy) and all-incorrect (too-hard) groups are zero-variance and waste rollout cost. Existing approaches treat zero-variance as a static property and either discard or pre-filter such groups. We hypothesize and empirically validate that queries flip between zero-variance and signal-bearing states as the policy evolves during training. Building on this intuition, we propose query recycling, which returns zero-variance groups to a mutable pool for future resampling, so that the effective training distribution co-evolves with the policy. With the proposed technique, a 1.7B parameter model trained on synthetic data can reach 66.0 average Pass@1 accross seven multi-hop QA benchmarks, matching or surpassing systems with up to 7B parameters trained on benchmark-derived supervision. Analysis of recycling patterns shows that recycled queries supply roughly three quarters of the effective batch by the end of training, with contributions split between recovery from policy improvement and policy drift.