arXiv:2608.07943v2 Announce Type: replace
Abstract: Multi-page visually rich document understanding (MP-VRDU) systems can fail when evidence is not faithfully represented, not selected, or not used correctly, yet final accuracy alone does not reveal where failures occur. We present an empirical attribution framework that examines these failures through controlled interventions in a unified document question answering pipeline. Experiments on MMLongBench-Doc, with cross-dataset and cross-family checks, show that complementary modalities can reduce sensitivity to conversion errors: images mitigate parser errors, while extracted text reduces dependence on visual resolution. Adding related non-gold pages can both repair incorrect answers and break correct ones, even when all annotated evidence is present, revealing instability beneath aggregate accuracy. Abstention trades unsupported answers for false refusals, while its interaction with reasoning instructions differs across backbones. Qualitative examples and accuracy--cost comparisons connect these findings to guidance on representation, evidence selection, and reasoner choice under deployment constraints.
Lewei Xu, Yihao Ding, Zihan Xu, Daniel Yitian Su, Daochang Liu, Siwen Luo, Yifan Peng, Wei Liu
arXiv:2608.06123v3 Announce Type: replace
Abstract: Measuring political bias in large language models (LLMs) remains challenging as it can manifest through subtle differences in framing, argumentation, and legal reasoning that are difficult to capture with a single metric. In this work, we introduce POLI-BIAS, a counterfactual framework for measuring whether LLMs treat legally equivalent conflict scenarios differently depending on the countries involved. POLI-BIAS compares responses to paired prompts in which country identities are systematically swapped across diverse geopolitical relationships, legal violations, and reasoning tasks. Rather than reducing bias to a single judgment, our framework decomposes response disparities into five interpretable dimensions, revealing how and where unequal treatment manifests. Across 5,600 prompt pairs and seven open-weight LLMs from diverse model families and sizes, we find that models treat countries in active conflict or tension less evenly than fictional or uncontested countries, describing, evaluating, and defending equivalent actions differently. Our results thus establish POLI-BIAS as a fine-grained framework for auditing political even-handedness in LLMs.
Massi-Nissa Abboud, Aladin Djuhera, Elena Cabrio, Holger Boche
arXiv:2608.05587v2 Announce Type: replace
Abstract: Mobile GUI agents require accurate action reflection for reliable long-horizon execution, assessing whether each action was successfully executed and whether its outcome constitutes a valid step toward the task goal. When evaluated as standalone reflectors under a common prompt, frontier VLMs and specialized GUI models exhibit imbalanced recognition of valid and invalid transitions. We propose Q-Reflector, a standalone reflector based on Qwen3-VL-8B that learns GUI action reflection as supervised structured prediction. Given task context, the executed action, and paired screenshots, it generates pre- and post-conditions specifying the action's prerequisites and intended local effect, then assesses execution success and task validity through a structured rationale and binary verdict. Training combines supervised fine-tuning, teacher-student distillation, and reward- and preference-based refinement. On 1,082 manually verified AndroidWorld transitions, Q-Reflector achieves 82.16% overall accuracy, exceeding all evaluated baselines and showing more balanced performance than GPT-5.2 and GUI-Owl-1.5-8B. On 117 MobileWorld tasks, Q-Reflector achieves task success rates of 46.15% with GUI-Owl-1.5-8B-Instruct and 35.90% with MAI-UI-8B, improving over no external reflection by 17.09 and 14.53 percentage points, respectively. Under the same condition-generation setting, it outperforms the strongest reflection baselines, GPT-5.2 and Claude Haiku 4.5, by 3.42 and 5.98 percentage points, respectively.
Linqiang Guo (Peter), Wei Liu (Peter), Li Gu (Peter), Yang Wang (Peter), Tse-Hsun (Peter), Chen
arXiv:2607.28236v2 Announce Type: replace
Abstract: Pre-trained language models have significantly improved sentence representation learning, yet their embeddings remain sensitive to textual perturbations such as synonym substitution, masking, and word dropout. This work proposes a lightweight Contrastive Denoising Autoencoder (CDAE) that refines pre-trained BERT embeddings by jointly optimizing contrastive and reconstruction objectives to learn perturbation-invariant representations. We evaluate the proposed framework under multiple perturbation strategies and strengths, and compare it against the original BERT embeddings and SimCSE. Experimental results show that CDAE consistently preserves higher embedding similarity under perturbation, with the gap widening as the perturbation strength increases, highlighting perturbation-invariant learning as a promising direction for improving the stability of sentence embeddings. The source code is publicly available at: https://github.com/ComputationIASBS/CDAE
Sina Heydari, Amirreza Abbasi, Mohsen Hooshmand, Majid Ramezani
arXiv:2607.22649v2 Announce Type: replace
Abstract: Following complex instructions with multiple explicit constraints remains a fundamental challenge for large language models (LLMs). Existing alignment methods, such as DPO, optimize holistic reward signals that often underemphasize strict satisfaction of individual constraints, particularly under out-of-distribution or multi-constraint settings. In this paper, we propose STAIF, a stage-wise optimization framework that decouples the alignment of subjective (soft) constraints from the optimization of objectively verifiable (hard) constraints. Stage 1 applies preference optimization with multiple negative samples to sharpen sensitivity to soft constraints, while Stage 2 applies Reinforcement Learning with Verifiable Rewards (RLVR) to enforce strict compliance with hard constraints. To support this method, we construct STAINSTRUCT, a high-quality bilingual (English, Chinese) dataset of approximately 31,000 complex multi-constraint instructions. Extensive analyses validate the design of STAIF and show state-of-the-art performance on representative benchmarks against strong baselines, as well as genuine generalization.
Jian Hong, Chen Cheng, Quan Liu, Yuhao Chen, Enhong Chen
arXiv:2607.18254v2 Announce Type: replace
Abstract: Multi-Level Intermediate Representation (MLIR) underlies modern ML compiler infrastructure (TensorFlow, JAX/StableHLO, PyTorch Inductor, IREE), yet appears only in trace amounts in code-LM pretraining corpora. MLIR is also extensible by design: new dialects ship per application domain, so a fine-tuned model per dialect does not scale. We ask whether inference-time priors derived mechanically from each dialect's Operation Definition Specification (ODS) can substitute for gradient-based adaptation. First, we release four natural-language-to-MLIR benchmarks across three dialects (MLIR-Spec-150, Linalg-Spec-30, StableHLO-Spec-30, StableHLO-Held-Out-200), totaling 410 in-scope NL-to-MLIR pairs, plus a 25-program out-of-grammar stress set, with functional references on 30 Spec prompts, under Apache-2.0 with Gebru datasheets and Croissant 1.1 metadata. Second, we build a three-layer schema-derived constraint stack: a CFG over op signatures (C1), type-domain splits from an ODS-extracted type lattice (C2), and an SSA-scope validator driving five-retry rejection sampling (C3). Porting it to StableHLO required no new constraint-layer code. On structurally dominated dialects, SmolLM2-1.7B with token-level constraints matches or exceeds 15B-34B code LMs running post-hoc rejection at a matched retry budget and 8-25x the per-generation speed: on linalg it reaches 80.0% verify-valid (three runs, n=125), 21 to 44 pp above CodeLlama-34B, Granite-Code-34B, and StarCoder2-15B with non-overlapping CIs. The comparison is between systems, not models: under the baselines' post-hoc protocol, SmolLM2 falls from 52.0% to 24.5% on arith+func. On arith+func and the templated StableHLO-Held-Out-200 the baselines match or beat the SLM; we scope these as non-win cells. We release benchmarks, decoder, every per-prompt generation, and a pinned reproducibility Dockerfile.
arXiv:2607.14240v2 Announce Type: replace
Abstract: Current alignment approaches typically focus on emulating human behavior using static representations of human preferences, failing to capture the dynamic, context-dependent nature of real-world human-AI interactions. In this paper, we argue for a shift from static and emulative to interactive and complementary alignment, where preferences emerge through interaction and alignment is defined not by satisfying preferences alone. We first formalize this gap by contrasting existing alignment with a trajectory-level view in which human and model behavior co-evolve over time. Because these interaction dynamics have not been adequately captured within existing ML formulations, we ground this perspective in insights from an interdisciplinary workshop. We draw on lessons from social-science accounts of human-human collaboration and then argue that human-AI systems amplify these dynamics, introducing new asymmetries that make reasoning about uncertainty harder and introduce new coordination challenges. Based on these lessons and new challenges, we conclude by outlining a research agenda for developing AI systems that align with humans in interaction, requiring an interdisciplinary synthesis of machine learning and the social and decision sciences.
Valerie Chen, Cleotilde Gonzalez, Anita Williams Woolley, Michael Lee, Tongshuang Wu, Vincent Conitzer, Aarti Singh
arXiv:2607.03162v3 Announce Type: replace
Abstract: LLM-powered agents struggle with personalization when users issue raw, underspecified queries. In this setting, agents must infer latent intent, extract preferences from noisy interaction histories, and select among competing alternatives. Existing benchmarks rarely test this capability, as they often rely on user-refined queries or simplified histories. We introduce personalized product search (PPS), a testbed for agentic personalization under raw queries and diverse histories. We construct Agent Personalized Benchmark (APeB) from action logs, pairing underspecified intents with rich histories and user-viewed candidate items. Evaluating state-of-the-art LLMs with multi-step agent workflows, we find that models handle explicit queries well but struggle with early-stage queries requiring intent and preference discovery. Rubric analysis attributes this gap mainly to ineffective history use. A simple history-aware query-refinement pipeline, VQRA, yields consistent gains, highlighting the need for dedicated history-utilization modules in personalized agents.
Garry Yang, Zizhe Chen, Xinru Chen, Yongqiang Chen, Jianxiang Wang, Deyu Zou, Linyi Ding, Jialiang Wu, Yunzhong He, Yu Gong, James Cheng, Huaixiao Tou
arXiv:2606.31002v4 Announce Type: replace
Abstract: Lean verifies that a generated declaration is well typed, but cannot check whether it states what the user intended. We measure how far compilation overstates faithfulness in statement autoformalization without canonical Lean targets. Our criterion requires Lean compilation and agreement of two LLM judges from different model families. On an independent random audit, it agrees with the human majority on 91.5% of cases; it rarely accepts an unfaithful output but rejects some faithful ones. Across eight systems on 227 university-level statements, the gap between compiling and accepted outputs ranges from 1.3 to 29.5 percentage points: our tool-augmented agent compiles 87.2% of the statements, but only 57.7% are accepted. Human review of all the agent's rejections confirms that 23.8 of its 29.5 points are real translation errors. For the gaps of the seven one-shot systems, a two-stage review by Claude Opus 5.5 with Lean and GPT-6.1 Sol, validated on these human labels, finds that 78-100% are real translation errors for six of them. When GPT-5.2, one of the two judges, grades the translations of two models released after it, GPT-6 Astra and Claude Opus 5.5, it accepts 83% of the statements for each, against 21% for one-shot GPT-5.2. For these two models, the same review classifies only 4 of their 54 rejections (7%) as translation errors, so most of their measured gap is judge errors rather than translation errors. This is consistent with these systems erring less while the judge does not: the fewer errors a system makes, the smaller the share of its rejections that are translation errors. Finally, a 2^3 tool ablation of the agent shows that Lean feedback drives most of its compilation gain, and that nearly half of this gain fails the semantic criterion. Code and data are available at https://github.com/grenadeComing/beyond-compilation.
Ke Zhang, Patricio Gallardo Candela, Sudhir Murthy, Yi Xie, Zhi Wang, Maziar Raissi
arXiv:2606.06090v2 Announce Type: replace
Abstract: LLM-based agents increasingly tackle long-horizon tasks with interdependent decisions, where each action reshapes future constraints and intermediate errors can cascade. Existing RAG and agent memory systems organize histories by semantic similarity, retrieving content-relevant entries at decision time. We argue that this design mismatches execution-state dependencies: it fragments decision trajectories and mixes valid and erroneous traces, hindering coherent state reconstruction and error isolation. We propose MAGE (Memory as Agent-Guided Exploration), an active execution-state manager that stores interactions in a hierarchical state tree. The agent derives its state from the active root-to-current path, combining subgoal summaries, recent traces, and hints from prior branches. Four coupled operations maintain the tree: Grow records new traces, Compress summarizes completed subgoals, Maintain validates summaries, and Revise restores a target boundary and resumes on a new branch. This design bounds context growth while preserving state integrity and isolating flawed segments from the active path. Experiments on MemoryArena show that MAGE improves the average task success rate by 7.8--20.4 pp over baselines, while reducing token consumption by 55.1%. Code is available at: https://github.com/Komorebi660/MAGE.
Yaoqi Chen, Haibin Lai, Yuru Feng, Chuyu Han, Qianxi Zhang, Baotong Lu, Menghao Li, Xinjiang Wang, Zewen Jin, Hao Wu, Cheng Li, Qi Chen
arXiv:2606.00991v2 Announce Type: replace
Abstract: Transportation systems management and operations (TSMO) increasingly depends on timely interpretation of heterogeneous data, from various sensor streams, incident reports, traveler feedback, and visual observations. Large language models (LLMs), including emerging multi-modal large language models (MM-LLMs), provide a new mechanism for integrating these structured and unstructured inputs into operator-facing decision support. This survey paper reviews LLM- and MM-LLM-based applications in TSMO across three domains: transportation operations & services (supply), mobility & fleet services (demand), and data, modeling & decision support. Using a PRISMA-guided screening process, we synthesize current studies while distinguishing operationally oriented applications from prototype and emerging concepts. We further identify recurring challenges in data heterogeneity, real-time inference, explainability, multi-modal fusion, and governance. Finally, we outline existing gaps and future directions in localized adaptation, edge deployment, benchmarking, and cross-agency collaboration. Overall, LLM-based systems appear most promising as a decision-support layer, with MM-LLMs offering particular value when heterogeneous text, visual, and sensor inputs must be integrated.
Siyan Li, Zehao Wang, Jiachen Li, Kanok Boriboonsomsin, Matthew J. Barth, Guoyuan Wu
arXiv:2606.00729v3 Announce Type: replace
Abstract: This paper examines AI sovereignty as national learning capacity, using France as an application. Human-Centered Learning Mechanics (HCLM), proposed for entropy-regulated representation learning (Tran, 2026), provides a conceptual lens for relating information inputs, absorptive capacity and avoidable institutional losses. Inputs include compute, data, talent, research, capital, deployment and institutional experimentation. Potential losses include coordination failures, administrative duplication, energy constraints, regulatory uncertainty and limited organizational uptake. Regulation also supports learning through evaluation, trusted data access, interoperability and safety standards. The argument is that sovereignty depends on converting distributed resources and knowledge into usable, coordinated and responsibly evaluated capability. The analysis connects this account with neural scaling laws, endogenous growth, creative destruction and standard game-theoretic mechanisms. It develops conditional scaling relationships, policy indicators and illustrative scenarios, alongside descriptive OECD, IMF and World Bank evidence. Country observations are kept separate from assumed scenario values, and a fully specified public-goods example shows how decentralized incentives can limit shared provision. The framework offers a research heuristic rather than a literal transfer of neural-network equations to countries or an established measure of sovereignty. Its empirical value requires testing with longitudinal, organizational and cross-country data.
arXiv:2605.29951v2 Announce Type: replace
Abstract: A benign image paired with a benign caption can become harmful only in combination, making detection fundamentally a cross-modal reasoning problem. Existing multimodal harm benchmarks evaluate only classification accuracy, leaving unclear whether models identify the cross-modal mechanism that produces harm. We introduce MuPHI (Multimodal Pragmatic Harm Interpretation), a controlled diagnostic benchmark in which harm arises purely from image-text composition, with benign counterfactuals and annotated harm rationales. Using MuPHI, we systematically evaluate where compositional harm reasoning breaks in vision-language models (VLMs). MuPHI reveals that VLMs reliably ground each modality yet fail to bind the evidence into the harm mechanism and their predictions respond weakly to label-determining counterfactual interventions. Moreover, existing harm detection approaches trained on labels substantially improves in-domain (ID) detection but transfers poorly across harm distributions. We therefore propose Compositional Harm Interpretation Learning (CHIL), which rewards evidence identification in each modality, cross-modal binding and verdict consistency in the reasoning chain rather than just predicted label. CHIL improves 81% OOD transfer evaluations by an average of +2.5 macro-F1 and correct counterfactual flip rate by up to +3.8 and +5.4 % points, while also improving overall reasoning quality over label-only optimization. These results suggest that optimizing how a model reasons, not just what it concludes, offers a promising direction for multimodal safety systems that generalize beyond dataset-specific correlations.
Anisha Saha, Varsha Suresh, Teodora Kamova, Sophia Wiedmann, Timothy Hospedales, Vera Demberg
arXiv:2605.28360v3 Announce Type: replace
Abstract: Automatic prompt optimization (APO) has driven significant gains in LLM-based agentic workflows. However, most existing methods treat each task's prompt as a monolithic, instance-blind string optimized through global edits, producing brittle updates and preventing the reuse of learned sub-behaviors. We propose Prompt Codebook Optimization (PCO), a novel compositional prompt optimization framework that recasts APO as discrete learning over a finite vocabulary of natural-language instincts--atomic, reusable instruction units. PCO organizes prompt-construction knowledge in a discrete codebook and routes each input to a small subset of entries via an LLM-based encoder; a generator composes them into a prompt for the executor; a critic emits a structured verdict that decomposes by attribution into per-variable textual gradients, jointly training the encoder, generator, critic, and codebook under a language-valued min-max objective. The resulting routing is per-instance: different inputs in the same task receive different instinct compositions. Across six benchmarks, PCO improves aggregate performance over zero-shot by +13.50 points on Qwen3-8B and +11.80 points on LLaMA-3.1-8B. Crucially, PCO surpasses GEPA on HotpotQA by +6.34 points (Qwen3-8B) and +4.27 points (LLaMA-3.1-8B), while simultaneously reducing deployed prompt length by up to 14.1$\times$ vs. MIPROv2 and 3.0$\times$ vs. GEPA.
Jyotirmoy Nath, Neeraj Kumar, Brejesh Lall
arXiv:2605.25489v2 Announce Type: replace
Abstract: Visual analytics (VA) workflows combine data transformation, feature computation, visual representation, and human interpretation, but they are usually described in prose. This hinders comparison of workflows, reuse of proven strategies, and training of novices. We present Artifact--Transform Workflow Language (ATWL), a declarative language for representing the structure and intent of VA workflows. A workflow consists of typed artifacts and of transforms, each with an analytical intent and a human, machine, or hybrid actor. We built a library of 54 workflows extracted from published VA papers with the help of LLMs under human supervision. An exploratory computational comparison of the library workflows shows regularities, such as a regular division of labour between humans and machines and cycles of refinement. We ran experiments in which LLMs designed workflows for new tasks. They show the effects of using the library, the ATWL representation, and both together, and they reveal a limitation in expressing branching that requires an extension of the ATWL syntax. The library is small and partly drawn from our own work, so the findings are preliminary.
Natalia Andrienko, Gennady Andrienko, J\"urgen Bernard, Kuno Kurzhals, Michael Sedlmair
arXiv:2605.21993v2 Announce Type: replace
Abstract: Ranking systems used for decision support should expose evidence that can be audited independently of the model's ranking scores. We study a closed-roster setting in which a policy jointly emits a Top-$K$ ranking and candidate-linked, span-grounded evidence bundles. Evidence-Coupled Policy Optimization (ECPO) combines listwise utility, certificate validity, and an evidence-cycle reward that removes answer-bearing fields before deterministic recovery. On MAVEN-ERE and RAMS, ECPO improves verifier-audited traceability, rank-blind recovery, and human comparative support relative to matched controls in the tested provenance settings. The gains persist under held-out evaluators, other 8B/14B backbones, and a HotpotQA answer-ranking interface. Ordinary NDCG and runtime remain explicit trade-offs.
Miaobo Hu, Shuhao Hu, BoKun Wang, Yina Sa, Xin Wang, Xiaobo Guo, Daren Zha
arXiv:2605.21458v2 Announce Type: replace
Abstract: Randomized experiments are the standard for measuring causal effects that guide decisions, but are costly. Simulators calibrated to historical data offer a cheaper alternative, but their policies can become suboptimal under drift, a change in dynamics after calibration. We study if, when, and how to collect data for recalibrating the simulator. We consider a system with multiple units running in parallel and managed by a single operator. The real-world system is a partially observed process with a latent variable, while the simulator models it as a fully observed Markovian process, and thus is misspecified. Two data collection strategies exploit the current policy: (i) never recalibrating and (ii) recalibrating from on-policy data (passive adaptation). Two others collect off-policy data by trying actions outside the current policy: (iii) continuous exploration across all units and (iv) randomized experimentation on a sample of units over a predefined window. We investigate these strategies theoretically and in a vending-machine simulation. Experiments can improve on passive adaptation when drift is invisible in on-policy data or recalibration lags behind continuing drift. Experimentation is preferable to exploration when trying a worse action is expensive and the dynamics may not have changed.
Harsh Parikh, Gabriel Levin-Konigsberg, Sohrab Andaz, Akhil Bagaria, Dominique Perrault-Joncas, Alexander Volfovsky
arXiv:2605.17355v2 Announce Type: replace
Abstract: As a modern commodity, language has become a vast repository of socially and psychologically significant traits and concepts, reflecting the ways people encode pattern of thoughts, behaviors, and emotions into words. Text-based Automatic Personality Prediction (APP), seeks to infer personality from linguistic behavior, offering a scalable alternative to traditional psychometric assessments. Although text is inherently hierarchical, with the document-level capturing global features, the sentence-level encoding local semantics, and the word-level providing fine-grained lexical information, most existing approaches rely on shallow, sequential, or single-level representations that ignore the multi-level structure of written language. To address this, we propose HyperPersona, a framework that explicitly models the hierarchical organization of text (document, sentence, and word) through hypergraph structure, where a document and its sentences are represented as hyperedges, and the words are represented as nodes, enabling joint modeling of global, local, and lexical dependencies of text. Followed by a transformer-based graph encoder that learns interactions within and across these linguistic layers, yielding context-sensitive and structurally grounded feature representations for personality prediction. Experiments on the Big Five personality dimensions show that, while relying solely on text, HyperPersona effectively integrates multi-level linguistic cues, achieving superior performance compared to state-of-the-art baselines. These findings underscore the critical role of textual hierarchy in advancing human-like personality inference from natural language.
Sina Heydari, Majid Ramezani
arXiv:2605.16969v3 Announce Type: replace
Abstract: Defining vascular age in terms of physiological function has become one focal point of the extensive studies to categorize and track chronological age. Transcranial Doppler (TCD) is a method by which cerebral blood flow velocity is measured along the major arteries feeding the human brain. This study aims to use features extracted from TCD to estimate chronological age and assess accelerated aging in subjects with various brain diseases. We predict subjects with various brain diseases to present with accelerated cerebrovascular aging when tested on various regression models trained by healthy subjects. 168 healthy subjects and 277 diseased subjects with bilateral TCD recordings of the middle cerebral artery were analyzed using the Morphological Analysis and Clustering of Intracranial Pressure (MOCAIP) algorithm. MOCAIP-generated features and heart rate variability features were used as input features for regression models to predict the brain vascular age. 66 subjects with acute stroke, 27 subjects with post stroke, 26 subjects with Alzheimer's disease, 23 subjects with mild cognitive impairment, and 135 established subjects were tested against the machine learning model to assess for accelerated cerebrovascular age. The trained model, on average, predicted healthy subjects' cerebrovascular age to be 3.69 years above their chronological age. Subjects with different disease conditions exhibited varying levels of age acceleration. The differences in healthy and diseased subjects' performances suggest that features generated using TCD may be relevant when evaluating accelerated cerebrovascular aging. Moreover, imbalanced datasets have been observed to affect the performance of machine-learning-based brain age prediction models.
Anni Zhao, Alex Bateh, Tyler Baldridge, Sandra Billinger, Xiao Hu
arXiv:2605.14344v3 Announce Type: replace
Abstract: Generative modeling has emerged as a promising approach for crystal structure discovery. However, existing LLM-based generative models struggle with low-level atomic precision, while diffusion-based methods fall short in integrating high-level scientific knowledge. As a result, generated structures are often invalid, unstable, or do not possess desirable properties. To address this gap, we propose CrystalReasoner (CrysReas), an end-to-end LLM framework that generates crystal structures from natural language instructions through reasoning and alignment. CrysReas introduces physical priors as thinking tokens, which include crystallographic symmetry, local coordination environments and predicted physical properties before generating atomic coordinates. This bridges the gap between natural language and 3D structures. CrysReas then employs reinforcement learning (RL) with a multi-objective, dense reward function to align generation with physical validity, chemical consistency, and thermodynamic stability. For property-conditioned tasks, we design task-specific reward functions and train specialized models for discrete constraints (e.g., space group) and continuous properties (e.g., elasticity, thermal expansion). Empirical results demonstrate that compared to prior works and baselines without thinking traces or RL, CrysReas obtains better performance on diverse metrics, triples S.U.N. ratio, and achieves better performance for property conditioned generation. CrysReas also exhibits adaptive reasoning, increasing reasoning lengths as the number of atoms increases. Our work demonstrates the potential of leveraging thinking traces and RL for generating valid, stable, and property-conditioned crystal structures.
Yuyang Wu, Stefano Falletta, Delia McGrath, Sherry Yang