Heuresis: Search Strategies for Autonomous AI Research Agents Across Quality, Diversity and Novelty

Autonomous AI Research promises to accelerate the scientific progress of machine learning. To realise this goal, current Large Language Model (LLM)-based agents need to go beyond just writing code, to mastering the exploration of simultaneously performant, diverse and novel ideas. To this end, we introduce Heuresis, a framework that abstracts the research pipeline into a set of general and composable primitives, enabling open-ended scientific exploration in machine learning research. We implement six search strategies: a greedy baseline, two archive-based (MAP-Elites, Go-Explore), one evolutionary (Islands), and two divergent (Curiosity, Omni), and evaluate them across three axes (Quality, Diversity, and Novelty) on three domains (LLM Pretraining, On-Policy RL, and Model Unlearning), totalling 3,222 scored runs. We find that completely novel ideas are rare. No idea across our scored runs is rated as "Original", and only a few achieve only "Minor Similarity" to prior work. Moreover, novel ideas never approach the highest-performing known-recipe scores. Across all six strategies and three domains, only one such idea lands in the top-10 by quality. We also observed agents resorting to a variety of reward-hacking techniques during execution (40 confirmed fabrications across 1,628 scored runs), and detecting them was necessary to keep the search faithful to the task. Our results show that while current search and Quality-Diversity strategies enable us to steer where the generated ideas land on the quality, diversity, and novelty axes, they do not expand the quality-novelty frontier. Bridging this gap is the open challenge towards the ultimate goal of perpetual, autonomous scientific progress. Code is available at github.com/a-antoniades/Heuresis.

Learning the ARTS of Search for Automated Discovery

Scientific discovery can be formulated as an iterative search process over the space of hypotheses and experiments. Contemporary methods navigate this space using heuristics such as MCTS. These algorithms conflate the merit of a hypothesis with the quality of its experimental execution. A promising hypothesis with preliminary execution is therefore ranked below a modest hypothesis whose execution is refined. Moreover, prior methods prune the search logs as the search progresses because the accumulated history outgrows the context window. We propose Agentic Reasoning for Tree Search (ARTS), where we deploy a reasoning language model to navigate this space. The model inspects prior execution logs, diagnoses whether earlier failures arose from faulty implementations or bad hypotheses, and selects the hypothesis to build on next. To mitigate challenges with context length, ARTS uses test-time training to instill the knowledge of search tree in the model weights. Across 22 tasks from MLGym and MLEBench, we show that ARTS outperforms leading algorithms, with over 15.3% relative improvement in the normalized score. With test-time training we show that a Qwen3-4B agent can match performance with closed-source frontier models like Gemini-3 Pro and GPT o3-reasoning with upto 5x lower inference cost. We further observe that on partially observable RL tasks, the test-time trained Qwen3-4B scientist surpasses ARTS with the o3 scientist by rediscovering the human-best recurrent-memory solution that heuristic methods prune away.

Survive or Collapse: The Asymmetric Roles of Data Gating and Reward Grounding in Self-Play RL

Self-play reinforcement learning trains language models on their own generated tasks, co-evolving a proposer and solver without human labels. Recent systems report strong reasoning gains, but collapse and instability are widely observed and poorly understood. The dominant response treats this as a reward-design problem. We argue instead that self-play stability is governed by two distinct levers: a data-level gate that decides which proposer-generated tasks enter the training pool, and the reward signal that updates the policy on tasks already admitted. Through controlled experiments on a Python output-prediction task and a deterministic-DSL twin task that strips pretraining priors, output ambiguity, and executor noise, we find the two levers are asymmetric. A strict gate is sufficient for stability under every reward variant we test, including a self-consistency reward with no access to ground truth; while no reward variant is sufficient once the gate is removed. This asymmetry exposes a counter-intuitive coupling we call the Grounded Proposer Paradox: a proposer with ground-truth access accelerates collapse faster than an ungrounded one when paired with a self-consistency solver, by concentrating training on clean tasks that form the fastest path to a spurious self-consistent attractor. Replacing the binary gate with a continuous strictness parameter $\varepsilon$ further reveals a two-stage phase transition: training-side metrics decouple at low $\varepsilon$, while validation accuracy holds until $\varepsilon$ is much higher. Data-level gating, not reward calibration, is the binding constraint on self-play stability.

EnactToM: An Evolving Benchmark for Functional Theory of Mind in Embodied Agents

Theory of Mind (ToM), the ability to track others epistemic state, makes humans efficient collaborators. AI agents need the same capacity in multi agent settings, yet existing benchmarks mostly test literal ToM by asking direct belief questions. The ability act optimally on implicit beliefs in embodied environments, called functional ToM, remains largely untested. We introduce EnactToM, an evolving benchmark of 300 embodied multi-agent tasks set in a 3D household with partial observability, private information, and constrained communication. Each task is formally verified for solvability and required epistemic depth, and new tasks are generated increase difficulty as models improve. On the hard split, all seven evaluated frontier models score 0.0% Pass^3 on functional task completion, while averaging 45.0% on literal belief probes. Manual analysis traces 93% of sampled failures to epistemic coordination breakdowns such as withheld information, ignored partner constraints, and misallocated messages, providing a concrete target for future work.

Proactive Agent Research Environment: Simulating Active Users to Evaluate Proactive Assistants

Proactive agents that anticipate user needs and autonomously execute tasks hold great promise as digital assistants, yet the lack of realistic user simulation frameworks hinders their development. Existing approaches model apps as flat tool-calling APIs, failing to capture the stateful and sequential nature of user interaction in digital environments and making realistic user simulation infeasible. We introduce Proactive Agent Research Environment (Pare), a framework for building and evaluating proactive agents in digital environments. Pare models applications as finite state machines with stateful navigation and state-dependent action space for the user simulator, enabling active user simulation. Building on this foundation, we present Pare-Bench, a benchmark of 143 diverse tasks spanning communication, productivity, scheduling, and lifestyle apps, designed to test context observation, goal inference, intervention timing, and multi-app orchestration.

TermiGen: High-Fidelity Environment and Robust Trajectory Synthesis for Terminal Agents

Executing complex terminal tasks remains a significant challenge for open-weight LLMs, constrained by two fundamental limitations. First, high-fidelity, executable training environments are scarce: environments synthesized from real-world repositories are not diverse and scalable, while trajectories synthesized by LLMs suffer from hallucinations. Second, standard instruction tuning uses expert trajectories that rarely exhibit simple mistakes common to smaller models. This creates a distributional mismatch, leaving student models ill-equipped to recover from their own runtime failures. To bridge these gaps, we introduce TermiGen, an end-to-end pipeline for synthesizing verifiable environments and resilient expert trajectories. Termi-Gen first generates functionally valid tasks and Docker containers via an iterative multi-agent refinement loop. Subsequently, we employ a Generator-Critic protocol that actively injects errors during trajectory collection, synthesizing data rich in error-correction cycles. Fine-tuned on this TermiGen-generated dataset, our TermiGen-Qwen2.5-Coder-32B achieves a 31.3% pass rate on TerminalBench. This establishes a new open-weights state-of-the-art, outperforming existing baselines and notably surpassing capable proprietary models such as o4-mini. Dataset is avaiable at https://github.com/ucsb-mlsec/terminal-bench-env.

DevOps-Gym: Benchmarking AI Agents in Software DevOps Cycle

Even though demonstrating extraordinary capabilities in code generation and software issue resolving, AI agents' capabilities in the full software DevOps cycle are still unknown. Different from pure code generation, handling the DevOps cycle in real-world software, including developing, deploying, and managing, requires analyzing large-scale projects, understanding dynamic program behaviors, leveraging domain-specific tools, and making sequential decisions. However, existing benchmarks focus on isolated problems and lack environments and tool interfaces for DevOps. We introduce DevOps-Gym, the first end-to-end benchmark for evaluating AI agents across core DevOps workflows: build and configuration, monitoring, issue resolving, and test generation. DevOps-Gym includes 700+ real-world tasks collected from 30+ projects in Java and Go. We develop a semi-automated data collection mechanism with rigorous and non-trivial expert efforts in ensuring the task coverage and quality. Our evaluation of state-of-the-art models and agents reveals fundamental limitations: they struggle with issue resolving and test generation in Java and Go, and remain unable to handle new tasks such as monitoring and build and configuration. These results highlight the need for essential research in automating the full DevOps cycle with AI agents.

Training LLMs with LogicReward for Faithful and Rigorous Reasoning

Although LLMs exhibit strong reasoning capabilities, existing training methods largely depend on outcome-based feedback, which can produce correct answers with flawed reasoning. Prior work introduces supervision on intermediate steps but still lacks guarantees of logical soundness, which is crucial in high-stakes scenarios where logical consistency is paramount. To address this, we propose LogicReward, a novel reward system that guides model training by enforcing step-level logical correctness with a theorem prover. We further introduce Autoformalization with Soft Unification, which reduces natural language ambiguity and improves formalization quality, enabling more effective use of the theorem prover. An 8B model trained on data constructed with LogicReward surpasses GPT-4o and o4-mini by 11.6\% and 2\% on natural language inference and logical reasoning tasks with simple training procedures. Further analysis shows that LogicReward enhances reasoning faithfulness, improves generalizability to unseen tasks such as math and commonsense reasoning, and provides a reliable reward signal even without ground-truth labels. We will release all data and code at https://llm-symbol.github.io/LogicReward.

Dynamic Evaluation for Oversensitivity in LLMs

Oversensitivity occurs when language models defensively reject prompts that are actually benign. This behavior not only disrupts user interactions but also obscures the boundary between harmful and harmless content. Existing benchmarks rely on static datasets that degrade overtime as models evolve, leading to data contamination and diminished evaluative power. To address this, we develop a framework that dynamically generates model-specific challenging datasets, capturing emerging defensive patterns and aligning with each model's unique behavior. Building on this approach, we construct OVERBENCH, a benchmark that aggregates these datasets across diverse LLM families, encompassing 450,000 samples from 25 models. OVERBENCH provides a dynamic and evolving perspective on oversensitivity, allowing for continuous monitoring of defensive triggers as models advance, highlighting vulnerabilities that static datasets overlook.

LEDOM: An Open and Fundamental Reverse Language Model

We introduce LEDOM, the first purely reverse language model, trained autoregressively on 435B tokens with 2B and 7B parameter variants, which processes sequences in reverse temporal order through previous token prediction. For the first time, we present the reverse language model as a potential foundational model across general tasks, accompanied by a set of intriguing examples and insights. Based on LEDOM, we further introduce a novel application: Reverse Reward, where LEDOM-guided reranking of forward language model outputs leads to substantial performance improvements on mathematical reasoning tasks. This approach leverages LEDOM's unique backward reasoning capability to refine generation quality through posterior evaluation. Our findings suggest that LEDOM exhibits unique characteristics with broad application potential. We will release all models, training code, and pre-training data to facilitate future research.