Daily Papers

Model merging combines multiple fine-tuned models without additional training, and arithmetic methods have emerged as a simple yet effective way to merge models without data. However, existing arithmetic methods treat task vectors in parameter space and apply a single element-wise rule to directions that can differ in mergeability. In a shared directional basis, we find a consistent two-regime structure: a low-dispersion common bulk shared across tasks and a high-dispersion task-dominated tail that carries disproportionate energy. These findings motivate Common--Unique Subspace Decomposition (CUSD), a data-free pre-merging method that separates task vectors into common and unique directional components, merges the common components with a downstream arithmetic operator, and retains unique residuals separately. Experiments across 11 base models, four model families, and four arithmetic-based merging operators show that CUSD improves 42 of 44 model--operator combinations and achieves up to 22.5% improvement over the corresponding baselines. Our code is publicly available at https://github.com/stwang666/CUSD

Machine unlearning has emerged as a crucial mechanism for removing hazardous knowledge and enforcing safety alignment in Large Language Models (LLMs). However, recent studies reveal a persistent security risk: unlearned models remain highly vulnerable to retraining attacks, where suppressed malicious behaviors rapidly resurface after benign fine-tuning. In this work, we investigate the optimization dynamics of unlearning and identify that this vulnerability stems from shallow alignment. Rather than effectively erasing target knowledge, models often exploit a shortcut by activating previously dormant parameters to act as spurious suppressors, forming a fragile inhibitory shell over intact malicious representations. To address this issue and enforce authentic memory deletion, we propose FDCU, a novel dual-constrained subspace projection framework. FDCU restricts parameter updates through a highly scalable, element-wise dual-masking rule: it preserves general knowledge manifolds via Fisher Information and strictly prohibits the abnormal activation of spurious suppressors via the Principle of Minimal Functional Intervention (PMFI). By reliably blocking the model's ability to superficially hide knowledge, FDCU promotes the authentic dismantling of target representations. Extensive experiments across specific knowledge erasure and safe output control tasks demonstrate that FDCU achieves state-of-the-art robustness against retraining attacks while maintaining near-lossless general utility, ensuring durable safety for LLMs.

Post-training quantization (PTQ) has been gaining popularity for the deployment of deep neural networks on resource-limited devices since unlike quantization-aware training, neither a full training dataset nor end-to-end training is required at all. As PTQ schemes based on reconstructing each layer or block output turn out to be effective to enhance quantized model performance, recent works have developed algorithms to devise and learn a new weight-rounding scheme so as to better reconstruct each layer or block output. In this work, we propose a simple yet effective new weight-rounding mechanism for PTQ, coined FlexRound, based on element-wise division instead of typical element-wise addition such that FlexRound enables jointly learning a common quantization grid size as well as a different scale for each pre-trained weight. Thanks to the reciprocal rule of derivatives induced by element-wise division, FlexRound is inherently able to exploit pre-trained weights when updating their corresponding scales, and thus, flexibly quantize pre-trained weights depending on their magnitudes. We empirically validate the efficacy of FlexRound on a wide range of models and tasks. To the best of our knowledge, our work is the first to carry out comprehensive experiments on not only image classification and natural language understanding but also natural language generation, assuming a per-tensor uniform PTQ setting. Moreover, we demonstrate, for the first time, that large language models can be efficiently quantized, with only a negligible impact on performance compared to half-precision baselines, achieved by reconstructing the output in a block-by-block manner.

Rule-based reasoning, a fundamental type of legal reasoning, enables us to draw conclusions by accurately applying a rule to a set of facts. We explore causal language models as rule-based reasoners, specifically with respect to compositional rules - rules consisting of multiple elements which form a complex logical expression. Reasoning about compositional rules is challenging because it requires multiple reasoning steps, and attending to the logical relationships between elements. We introduce a new prompting method, Chain of Logic, which elicits rule-based reasoning through decomposition (solving elements as independent threads of logic), and recomposition (recombining these sub-answers to resolve the underlying logical expression). This method was inspired by the IRAC (Issue, Rule, Application, Conclusion) framework, a sequential reasoning approach used by lawyers. We evaluate chain of logic across eight rule-based reasoning tasks involving three distinct compositional rules from the LegalBench benchmark and demonstrate it consistently outperforms other prompting methods, including chain of thought and self-ask, using open-source and commercial language models.

Tuning the regularization parameter in penalized regression models is an expensive task, requiring multiple models to be fit along a path of parameters. Strong screening rules drastically reduce computational costs by lowering the dimensionality of the input prior to fitting. We develop strong screening rules for group-based Sorted L-One Penalized Estimation (SLOPE) models: Group SLOPE and Sparse-group SLOPE. The developed rules are applicable to the wider family of group-based OWL models, including OSCAR. Our experiments on both synthetic and real data show that the screening rules significantly accelerate the fitting process. The screening rules make it accessible for group SLOPE and sparse-group SLOPE to be applied to high-dimensional datasets, particularly those encountered in genetics.

Platform content moderation applies explicit policy rules and context-dependent conditions to decide whether user content is allowed, restricted, or removed. A correct moderation outcome must therefore depend on which rules a case activates, how those rules interact, and whether the available evidence is sufficient. Current multimodal safety benchmarks largely reduce moderation to matching predefined final labels, leaving this underlying rule structure untested. As a result, a high benchmark score reveals little about whether a model applies the policy correctly or arrives at the correct label through superficial cues. To evaluate this rule-governed process, we introduce RuleSafe-VL, a benchmark for rule-conditioned decision reasoning in vision-language content moderation. Derived from publicly available platform moderation policies, RuleSafe-VL formalizes 93 atomic rules and 92 typed rule relations, yielding 2,166 context-sensitive image-text cases across three high-risk policy families. Its four diagnostic tasks decompose moderation into a rule-conditioned decision chain. They identify activated rules, recover rule interactions, judge decision sufficiency, and resolve outcomes once missing context is supplied. Experiments on 10 frontier, open-source, and safety-oriented VLMs reveal rule-relation recovery as the dominant bottleneck, where the best model reaches only 64.8 Macro-F1 and some safety-oriented models fall below 7 Macro-F1. Decision-state prediction also remains unreliable, peaking at 64.5 Macro-F1. RuleSafe-VL shifts moderation evaluation from final-label scoring toward diagnostic assessment of rule-conditioned decision reasoning.

The discovery of novel materials is critical for global energy and quantum technology transitions. While deep learning has fundamentally reshaped this landscape, existing predictive or generative models typically operate in isolation, lacking the autonomous orchestration required to execute the full discovery process. Here we present ElementsClaw, an agentic framework for materials discovery that synergizes Large Atomic Models (LAMs) with Large Language Models (LLMs). In response to varied human queries, ElementsClaw orchestrates a suite of LAM tools finetuned from our proposed 1-billion-parameter model Elements for atomic-scale numerical computation, while leveraging LLMs for high-level semantic reasoning. This shift moves AI-driven materials science from isolated processes toward integrated and human interactive discovery. Applied to superconductors, ElementsClaw screens 2.4 million crystals in just 28 GPU hours to identify 68,000 high-confidence candidates (The complete dataset of screened superconductors is available at https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Critically, ElementsClaw achieves a high success rate in identifying superconductors hidden in literature and discovers four novel experimentally verified superconductors, exemplified by Zr3ScRe8 with a transition temperature of 6.8 K and HfZrRe4 at 6.7 K. Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.

The Four-Element Theory is a fundamental framework in criminal law, defining the constitution of crime through four dimensions: Subject, Object, Subjective aspect, and Objective aspect. This theory is widely referenced in legal reasoning, and many Large Language Models (LLMs) attempt to incorporate it when handling legal tasks. However, current approaches rely on LLMs' internal knowledge to incorporate this theory, often lacking completeness and representativeness. To address this limitation, we introduce JUREX-4E, an expert-annotated knowledge base covering 155 criminal charges. It is structured through a progressive hierarchical annotation framework that prioritizes legal source validity and employs diverse legal interpretation methods to ensure comprehensiveness and authority. We evaluate JUREX-4E on the Similar Charge Distinction task and apply it to Legal Case Retrieval, demonstrating its effectiveness in improving LLM performance. Experimental results validate the high quality of JUREX-4E and its substantial impact on downstream legal tasks, underscoring its potential for advancing legal AI applications. Code: https://github.com/THUlawtech/JUREX

As a pivotal task in natural language processing, element extraction has gained significance in the legal domain. Extracting legal elements from judicial documents helps enhance interpretative and analytical capacities of legal cases, and thereby facilitating a wide array of downstream applications in various domains of law. Yet existing element extraction datasets are limited by their restricted access to legal knowledge and insufficient coverage of labels. To address this shortfall, we introduce a more comprehensive, large-scale criminal element extraction dataset, comprising 15,831 judicial documents and 159 labels. This dataset was constructed through two main steps: first, designing the label system by our team of legal experts based on prior legal research which identified critical factors driving and processes generating sentencing outcomes in criminal cases; second, employing the legal knowledge to annotate judicial documents according to the label system and annotation guideline. The Legal Element ExtraCtion dataset (LEEC) represents the most extensive and domain-specific legal element extraction dataset for the Chinese legal system. Leveraging the annotated data, we employed various SOTA models that validates the applicability of LEEC for Document Event Extraction (DEE) task. The LEEC dataset is available on https://github.com/THUlawtech/LEEC .

The quality with which language models follow instructions falls as the load grows, yet there is still no quantity that expresses the limit of a model in units of load with an uncertainty. We propose an instrument in which the load consists of rules that replace single-token words in a text without meaning: such an instruction is atomic, the rules are independent by the construction of the task, and the outcome of every application of a rule is determined by a computable reference answer. Every occurrence of a word to be replaced becomes a Bernoulli trial with a known position in the answer and a known rule number. The statistical model first measures the shape of the dependence of the probability of a right replacement on the text length, the word position, the replacement density, the number of rules and the rule number, then describes it by smooth laws and restores a reference level that does not depend on the choice of the coding. The model yields the instruction capacity - the number of rules held at a given share of right replacements - with an uncertainty. A measurement of GPT-4o mini (2958 requests, 642,430 trials) gave regular laws for every load factor and for the collapse of the answer; the instruction capacity was about 37-38 rules at a share of right replacements of 0.95, and about 18-19 rules at the full replacement density. The code of the instrument, the measurement data and the passport are open, and every number of the passport is recomputed from the published points. The passport of a model serves as the calibration of a future meter of the instruction load of prompts.

Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered using methods that involve symmetry-based analysis of the quantum wavefunction. Here we use machine learning to develop a simple-to-use heuristic chemical rule that diagnoses with a high accuracy whether a material is topological using only its chemical formula. This heuristic rule is based on a notion that we term topogivity, a machine-learned numerical value for each element that loosely captures its tendency to form topological materials. We next implement a high-throughput procedure for discovering topological materials based on the heuristic topogivity-rule prediction followed by ab initio validation. This way, we discover new topological materials that are not diagnosable using symmetry indicators, including several that may be promising for experimental observation.

With recent advances, neural models can achieve human-level performance on various natural language tasks. However, there are no guarantees that any explanations from these models are faithful, i.e. that they reflect the inner workings of the model. Atomic inference overcomes this issue, providing interpretable and faithful model decisions. This approach involves making predictions for different components (or atoms) of an instance, before using interpretable and deterministic rules to derive the overall prediction based on the individual atom-level predictions. We investigate the effectiveness of using LLM-generated facts as atoms, decomposing Natural Language Inference premises into lists of facts. While directly using generated facts in atomic inference systems can result in worse performance, with 1) a multi-stage fact generation process, and 2) a training regime that incorporates the facts, our fact-based method outperforms other approaches.

As a vital stage of automated rule checking (ARC), rule interpretation of regulatory texts requires considerable effort. However, interpreting regulatory clauses with implicit properties or complex computational logic is still challenging due to the lack of domain knowledge and limited expressibility of conventional logic representations. Thus, LLM-FuncMapper, an approach to identifying predefined functions needed to interpret various regulatory clauses based on the large language model (LLM), is proposed. First, by systematically analysis of building codes, a series of atomic functions are defined to capture shared computational logics of implicit properties and complex constraints, creating a database of common blocks for interpreting regulatory clauses. Then, a prompt template with the chain of thought is developed and further enhanced with a classification-based tuning strategy, to enable common LLMs for effective function identification. Finally, the proposed approach is validated with statistical analysis, experiments, and proof of concept. Statistical analysis reveals a long-tail distribution and high expressibility of the developed function database, with which almost 100% of computer-processible clauses can be interpreted and represented as computer-executable codes. Experiments show that LLM-FuncMapper achieve promising results in identifying relevant predefined functions for rule interpretation. Further proof of concept in automated rule interpretation also demonstrates the possibility of LLM-FuncMapper in interpreting complex regulatory clauses. To the best of our knowledge, this study is the first attempt to introduce LLM for understanding and interpreting complex regulatory clauses, which may shed light on further adoption of LLM in the construction domain.

Rule-based rewards offer a promising strategy for improving reinforcement learning from human feedback (RLHF), but current approaches often rely on manual rule engineering. We present AutoRule, a fully automated method for extracting rules from preference feedback and formulating them into rule-based rewards. AutoRule extraction operates in three stages: it leverages a reasoning model to interpret user preferences, identifies candidate rules from the reasoning chain of these interpretations, and synthesizes them into a unified rule set. Leveraging the finalized rule set, we employ language-model verifiers to compute the fraction of rules satisfied by each output, using this metric as an auxiliary reward alongside the learned reward model during policy optimization. Training a Llama-3-8B model with AutoRule results in a 28.6\% relative improvement in length-controlled win rate on AlpacaEval2.0, and a 6.1\% relative gain in second-turn performance on a held-out MT-Bench subset, compared to a GRPO baseline trained with the same learned reward model but without the rule-based auxiliary reward. Our analysis confirms that the extracted rules exhibit good agreement with dataset preference. We find that AutoRule demonstrates reduced reward hacking compared to a learned reward model when run over two episodes. Finally, our case study suggests that the extracted rules capture unique qualities valued in different datasets. The extracted rules are provided in the appendix, and the code is open-sourced at https://github.com/cxcscmu/AutoRule.

Knowledge graph (KG) reasoning is an important problem for knowledge graphs. In this paper, we propose a novel and principled framework called RulE (stands for {Rul}e {E}mbedding) to effectively leverage logical rules to enhance KG reasoning. Unlike knowledge graph embedding (KGE) methods, RulE learns rule embeddings from existing triplets and first-order {rules} by jointly representing entities, relations and logical rules in a unified embedding space. Based on the learned rule embeddings, a confidence score can be calculated for each rule, reflecting its consistency with the observed triplets. This allows us to perform logical rule inference in a soft way, thus alleviating the brittleness of logic. On the other hand, RulE injects prior logical rule information into the embedding space, enriching and regularizing the entity/relation embeddings. This makes KGE alone perform better too. RulE is conceptually simple and empirically effective. We conduct extensive experiments to verify each component of RulE. Results on multiple benchmarks reveal that our model outperforms the majority of existing embedding-based and rule-based approaches.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

Large language models (LLMs) excel at text understanding and generation, yet still struggle to reliably understand and apply externally provided procedural rules at scale. To evaluate this capability, we introduce RuleWorld, a large-scale benchmark that reformulates rules as globally reusable abstract units rather than instance-specific facts. In RuleWorld, several scenarios, including single-rule, parallel multi-rule, and multi-hop reasoning, are settled for comprehensive evaluation. We further propose DynaRule, an end-to-end framework that injects the given rules into the KV cache and turns retrieval into an internal, learnable, step-wise process. Specifically, DynaRule employs Stacked Step-Level Attention Training with a special <search> token to enable dynamic rule re-attention and updating during inference. In this way, the model can re-attend to the most relevant rules at each step, dynamically replacing outdated ones to support more stable multi-step reasoning. Experiments on RuleWorld show that existing LLMs face challenges under large rule pools, while DynaRule improves average QA accuracy by up to 19 points and achieves over 85% Recall@1 at 10K rules, outperforming strong baselines by large margins. We make our code and dataset available here: https://github.com/SharkSpicy-NLP/Beyond-Factual-Knowledge.

Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known as chemical short-range order (SRO) and it has received substantial consideration in alloys with multiple chemical elements present in large concentrations due to their extreme configurational complexity (e.g., high-entropy alloys). Short-range order renders solid solutions "slightly less random than completely random", which is a physically intuitive picture, but not easily quantifiable due to the sheer number of possible chemical motifs and their subtle spatial distribution on the lattice. Here we present a multiscale method to predict and quantify the SRO state of an alloy with atomic resolution, incorporating machine learning techniques to bridge the gap between electronic-structure calculations and the characteristic length scale of SRO. The result is an approach capable of predicting SRO length scale in agreement with experimental measurements while comprehensively correlating SRO with fundamental quantities such as local lattice distortions. This work advances the quantitative understanding of solid-solution phases, paving the way for SRO rigorous incorporation into predictive mechanical and thermodynamic models.

We show that the Turing complete rule 110 in elementary cellular automata can be emulated by alternating three simple symmetric rules in space. As the constituent rules themselves are trivial, this shows that diversity alone can generate emergent phenomena. The rules cannot distinguish left from right, and the chirality of rule 110 is created by their arrangement. Random initial conditions lock on to rule 110 over 90% of the time, explained through the motion of domain walls between desynchronized regions. Adding random noise creates errors that seed domain walls, whose fraction scales with the square root of noise strength, explained through a simple rate equation. This points to a route to complexity through repeated, perturbed units, common in biology, and shows that in cellular automaton models of quantum field theory, broken symmetries such as parity need not be present in the local rules.

Large language models (LLMs) are increasingly paired with activation-based monitoring to detect and prevent harmful behaviors that may not be apparent at the surface-text level. However, existing activation safety approaches, trained on broad misuse datasets, struggle with poor precision, limited flexibility, and lack of interpretability. This paper introduces a new paradigm: rule-based activation safety, inspired by rule-sharing practices in cybersecurity. We propose modeling activations as cognitive elements (CEs), fine-grained, interpretable factors such as ''making a threat'' and ''payment processing'', that can be composed to capture nuanced, domain-specific behaviors with higher precision. Building on this representation, we present a practical framework that defines predicate rules over CEs and detects violations in real time. This enables practitioners to configure and update safeguards without retraining models or detectors, while supporting transparency and auditability. Our results show that compositional rule-based activation safety improves precision, supports domain customization, and lays the groundwork for scalable, interpretable, and auditable AI governance. We will release GAVEL as an open-source framework and provide an accompanying automated rule creation tool.

In this paper, we present a rule-based sentence boundary disambiguation Python package that works out-of-the-box for 22 languages. We aim to provide a realistic segmenter which can provide logical sentences even when the format and domain of the input text is unknown. In our work, we adapt the Golden Rules Set (a language-specific set of sentence boundary exemplars) originally implemented as a ruby gem - pragmatic_segmenter - which we ported to Python with additional improvements and functionality. PySBD passes 97.92% of the Golden Rule Set exemplars for English, an improvement of 25% over the next best open-source Python tool.

This paper introduces RuleArena, a novel and challenging benchmark designed to evaluate the ability of large language models (LLMs) to follow complex, real-world rules in reasoning. Covering three practical domains -- airline baggage fees, NBA transactions, and tax regulations -- RuleArena assesses LLMs' proficiency in handling intricate natural language instructions that demand long-context understanding, logical reasoning, and accurate mathematical computation. Two key attributes distinguish RuleArena from traditional rule-based reasoning benchmarks: (1) it extends beyond standard first-order logic representations, and (2) it is grounded in authentic, practical scenarios, providing insights into the suitability and reliability of LLMs for real-world applications. Our findings reveal several notable limitations in LLMs: (1) they struggle to identify and apply the appropriate rules, frequently becoming confused by similar but distinct regulations, (2) they cannot consistently perform accurate mathematical computations, even when they correctly identify the relevant rules, and (3) in general, they perform poorly in the benchmark. These results highlight significant challenges in advancing LLMs' rule-guided reasoning capabilities in real-life applications.

Legal rules encompass not only codified statutes but also implicit adjudicatory principles derived from precedents that contain discretionary norms, social morality, and policy. While computational legal research has advanced in applying established rules to cases, inducing legal rules from judicial decisions remains understudied, constrained by limitations in model inference efficacy and symbolic reasoning capability. The advent of Large Language Models (LLMs) offers unprecedented opportunities for automating the extraction of such latent principles, yet progress is stymied by the absence of formal task definitions, benchmark datasets, and methodologies. To address this gap, we formalize Legal Rule Induction (LRI) as the task of deriving concise, generalizable doctrinal rules from sets of analogous precedents, distilling their shared preconditions, normative behaviors, and legal consequences. We introduce the first LRI benchmark, comprising 5,121 case sets (38,088 Chinese cases in total) for model tuning and 216 expert-annotated gold test sets. Experimental results reveal that: 1) State-of-the-art LLMs struggle with over-generalization and hallucination; 2) Training on our dataset markedly enhances LLMs capabilities in capturing nuanced rule patterns across similar cases.

Rule-based reasoning has been acknowledged as one of the fundamental problems in reasoning, while deviations in rule formats, types, and complexity in real-world applications pose severe challenges. Recent studies have shown that large reasoning models (LRMs) have remarkable reasoning capabilities, and their performance is substantially enhanced by reinforcement learning (RL). However, it remains an open question whether small reasoning models (SRMs) can learn rule-based reasoning effectively with robust generalization across diverse tasks and domains. To address this, we introduce Reinforced Rule-based Reasoning, a.k.a. RuleReasoner, a simple yet effective method to conduct rule-based reasoning via a wide collection of curated tasks and a novel domain-aware dynamic sampling approach. Specifically, RuleReasoner resamples each training batch by updating the sampling weights of different domains based on historical rewards. This facilitates domain augmentation and flexible online learning schedules for RL, obviating the need for pre-hoc human-engineered mix-training recipes used in existing methods. Empirical evaluations on in-distribution (ID) and out-of-distribution (OOD) benchmarks reveal that RuleReasoner outperforms frontier LRMs by a significant margin (Delta4.1% average points on eight ID tasks and Delta10.4% average points on three OOD tasks over OpenAI-o1). Notably, our approach also exhibits higher computational efficiency compared to prior dynamic sampling methods for RL.

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.

Using language models to scalably approximate human preferences on text quality (LLM-as-a-judge) has become a standard practice applicable to many tasks. A judgment is often extracted from the judge's textual output alone, typically with greedy decoding. However, LLM judges naturally provide distributions over judgment tokens, inviting a breadth of inference methods for extracting fine-grained preferences. We find that taking the mean of the judgment distribution consistently outperforms taking the mode (i.e. greedy decoding) in all evaluation settings (i.e. pointwise, pairwise, and listwise). We further explore novel methods of deriving preferences from judgment distributions, and find that methods incorporating risk aversion often improve performance. Lastly, we analyze LLM-as-a-judge paired with chain-of-thought (CoT) prompting, showing that CoT can collapse the spread of the judgment distribution, often harming performance. Our findings show that leveraging distributional output improves LLM-as-a-judge, as opposed to using the text interface alone.

We present RuleChef, a framework that uses large language models (LLMs) to generate executable rules for NLP tasks such as text classification, Named Entity Recognition (NER), or relation extraction. Rules are generated based on a task description and a set of labeled examples, then they are iteratively improved based both on additional examples and on human feedback overexisting rules. RuleChef can also be used to bootstrap rules using the observed input-output pairs from any existing model for a given task. LLMs are used only at learning time, synthesizing rules and iteratively patching them based on failures measured on a held-out split. The result of this process is a fast, deterministic, and inspectable rule system. Preliminary evaluation is performed on both classification and NER tasks. We release RuleChef as open-source software under an Apache 2.0

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

We present the design and implementation of a custom discrete optimization technique for building rule lists over a categorical feature space. Our algorithm produces rule lists with optimal training performance, according to the regularized empirical risk, with a certificate of optimality. By leveraging algorithmic bounds, efficient data structures, and computational reuse, we achieve several orders of magnitude speedup in time and a massive reduction of memory consumption. We demonstrate that our approach produces optimal rule lists on practical problems in seconds. Our results indicate that it is possible to construct optimal sparse rule lists that are approximately as accurate as the COMPAS proprietary risk prediction tool on data from Broward County, Florida, but that are completely interpretable. This framework is a novel alternative to CART and other decision tree methods for interpretable modeling.

Tabular data in knowledge-rich domains often carries a latent prior in the form of Boolean implication relationships (BIRs) between pairs of features. We mine such relationships with a sparse-exception binomial test. The mined implications form a typed directed graph, equivalent to a propositional rule base of 2-literal clauses. We encode this graph as the connectivity of a layered neural network, called BIRDNet, in which each hidden unit corresponds to one mined rule and binds only to its two features. We show two consequences of this design: First, the architecture is sparse by construction: at most 2/d of the weights in each BIR layer are active, where d is the input dimension. Second, the model is interpretable: every trained unit keeps a stable symbolic identity, so rules can be read off the network without surrogate models. Unlike most neurosymbolic models, BIRDNet does not consume an external rule base; its structural prior is mined from the data. We evaluate BIRDNet on six transcriptomic and proteomic benchmarks. Our results show that BIRDNet stays within 0.02 AUROC of the strongest dense baseline, at a small accuracy cost, while using up to 96times fewer active parameters than an architecture-matched dense MLP. First-layer rules recover known biological signatures across multiple cancer subtypes and tissue types, including canonical amplicons, lineage-defining co-expression modules, and immune-infiltration markers. Data and code are available at: https://github.com/MAHI-Group/BIRDNet.

Transformer models can use two fundamentally different kinds of information: information stored in weights during training, and information provided ``in-context'' at inference time. In this work, we show that transformers exhibit different inductive biases in how they represent and generalize from the information in these two sources. In particular, we characterize whether they generalize via parsimonious rules (rule-based generalization) or via direct comparison with observed examples (exemplar-based generalization). This is of important practical consequence, as it informs whether to encode information in weights or in context, depending on how we want models to use that information. In transformers trained on controlled stimuli, we find that generalization from weights is more rule-based whereas generalization from context is largely exemplar-based. In contrast, we find that in transformers pre-trained on natural language, in-context learning is significantly rule-based, with larger models showing more rule-basedness. We hypothesise that rule-based generalization from in-context information might be an emergent consequence of large-scale training on language, which has sparse rule-like structure. Using controlled stimuli, we verify that transformers pretrained on data containing sparse rule-like structure exhibit more rule-based generalization.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

Despite the impressive performance in a variety of complex tasks, modern large language models (LLMs) still have trouble dealing with some math problems that are simple and intuitive for humans, such as addition. While we can easily learn basic rules of addition and apply them to new problems of any length, LLMs struggle to do the same. Instead, they may rely on similar cases seen in the training corpus for help. We define these two different reasoning mechanisms as "rule-based reasoning" and "case-based reasoning". Since rule-based reasoning is essential for acquiring systematic generalization ability, we aim to explore exactly whether transformers use rule-based or case-based reasoning for math problems. Through carefully designed intervention experiments on five math tasks, we confirm that transformers are performing case-based reasoning, no matter whether scratchpad is used, which aligns with the previous observations that transformers use subgraph matching/shortcut learning to reason. To mitigate such problems, we propose a Rule-Following Fine-Tuning (RFFT) technique to teach transformers to perform rule-based reasoning. Specifically, we provide explicit rules in the input and then instruct transformers to recite and follow the rules step by step. Through RFFT, we successfully enable LLMs fine-tuned on 1-5 digit addition to generalize to up to 12-digit addition with over 95% accuracy, which is over 40% higher than scratchpad. The significant improvement demonstrates that teaching LLMs to use rules explicitly helps them learn rule-based reasoning and generalize better in length.

Large language models (LLMs) have shown incredible performance in completing various real-world tasks. The current knowledge learning paradigm of LLMs is mainly based on learning from examples, in which LLMs learn the internal rule implicitly from a certain number of supervised examples. However, this learning paradigm may not well learn those complicated rules, especially when the training examples are limited. We are inspired that humans can learn the new tasks or knowledge in another way by learning from rules. That is, humans can learn new tasks or grasps new knowledge quickly and generalize well given only a detailed rule and a few optional examples. Therefore, in this paper, we aim to explore the feasibility of this new learning paradigm, which targets on encoding rule-based knowledge into LLMs. We further propose rule distillation, which first uses the strong in-context abilities of LLMs to extract the knowledge from the textual rules, and then explicitly encode the knowledge into the parameters of LLMs by learning from the above in-context signals produced inside the model. Our experiments show that making LLMs learn from rules by our method is much more efficient than example-based learning in both the sample size and generalization ability. Warning: This paper may contain examples with offensive content.

The ability to derive underlying principles from a handful of observations and then generalize to novel situations -- known as inductive reasoning -- is central to human intelligence. Prior work suggests that language models (LMs) often fall short on inductive reasoning, despite achieving impressive success on research benchmarks. In this work, we conduct a systematic study of the inductive reasoning capabilities of LMs through iterative hypothesis refinement, a technique that more closely mirrors the human inductive process than standard input-output prompting. Iterative hypothesis refinement employs a three-step process: proposing, selecting, and refining hypotheses in the form of textual rules. By examining the intermediate rules, we observe that LMs are phenomenal hypothesis proposers (i.e., generating candidate rules), and when coupled with a (task-specific) symbolic interpreter that is able to systematically filter the proposed set of rules, this hybrid approach achieves strong results across inductive reasoning benchmarks that require inducing causal relations, language-like instructions, and symbolic concepts. However, they also behave as puzzling inductive reasoners, showing notable performance gaps between rule induction (i.e., identifying plausible rules) and rule application (i.e., applying proposed rules to instances), suggesting that LMs are proposing hypotheses without being able to actually apply the rules. Through empirical and human analyses, we further reveal several discrepancies between the inductive reasoning processes of LMs and humans, shedding light on both the potentials and limitations of using LMs in inductive reasoning tasks.

Generative approaches have significantly influenced Aspect-Based Sentiment Analysis (ABSA), garnering considerable attention. However, existing studies often predict target text components monolithically, neglecting the benefits of utilizing single elements for tuple prediction. In this paper, we introduce Element to Tuple Prompting (E2TP), employing a two-step architecture. The former step focuses on predicting single elements, while the latter step completes the process by mapping these predicted elements to their corresponding tuples. E2TP is inspired by human problem-solving, breaking down tasks into manageable parts, using the first step's output as a guide in the second step. Within this strategy, three types of paradigms, namely E2TP(diet), E2TP(f_1), and E2TP(f_2), are designed to facilitate the training process. Beyond dataset-specific experiments, our paper addresses cross-domain scenarios, demonstrating the effectiveness and generalizability of the approach. By conducting a comprehensive analysis on various benchmarks, we show that E2TP achieves new state-of-the-art results in nearly all cases.

We make two contributions in the field of AI fairness over continuous protected attributes. First, we show that the Hirschfeld-Gebelein-Renyi (HGR) indicator (the only one currently available for such a case) is valuable but subject to a few crucial limitations regarding semantics, interpretability, and robustness. Second, we introduce a family of indicators that are: 1) complementary to HGR in terms of semantics; 2) fully interpretable and transparent; 3) robust over finite samples; 4) configurable to suit specific applications. Our approach also allows us to define fine-grained constraints to permit certain types of dependence and forbid others selectively. By expanding the available options for continuous protected attributes, our approach represents a significant contribution to the area of fair artificial intelligence.

Machine learning models routinely automate decisions in applications like lending and hiring. In such settings, consumer protection rules require companies that deploy models to explain predictions to decision subjects. These rules are motivated, in part, by the belief that explanations can promote recourse by revealing information that individuals can use to contest or improve their outcomes. In practice, many companies comply with these rules by providing individuals with a list of the most important features for their prediction, which they identify based on feature importance scores from feature attribution methods such as SHAP or LIME. In this work, we show how these practices can undermine consumers by highlighting features that would not lead to an improved outcome and by explaining predictions that cannot be changed. We propose to address these issues by highlighting features based on their responsiveness score -- i.e., the probability that an individual can attain a target prediction by changing a specific feature. We develop efficient methods to compute responsiveness scores for any model and any dataset. We conduct an extensive empirical study on the responsiveness of explanations in lending. Our results show that standard practices in consumer finance can backfire by presenting consumers with reasons without recourse, and demonstrate how our approach improves consumer protection by highlighting responsive features and identifying fixed predictions.

Spreadsheets are widely used for table manipulation and presentation. Stylistic formatting of these tables is an important property for both presentation and analysis. As a result, popular spreadsheet software, such as Excel, supports automatically formatting tables based on rules. Unfortunately, writing such formatting rules can be challenging for users as it requires knowledge of the underlying rule language and data logic. We present CORNET, a system that tackles the novel problem of automatically learning such formatting rules from user examples in the form of formatted cells. CORNET takes inspiration from advances in inductive programming and combines symbolic rule enumeration with a neural ranker to learn conditional formatting rules. To motivate and evaluate our approach, we extracted tables with over 450K unique formatting rules from a corpus of over 1.8M real worksheets. Since we are the first to introduce conditional formatting, we compare CORNET to a wide range of symbolic and neural baselines adapted from related domains. Our results show that CORNET accurately learns rules across varying evaluation setups. Additionally, we show that CORNET finds shorter rules than those that a user has written and discovers rules in spreadsheets that users have manually formatted.

Logical rules are essential for uncovering the logical connections between relations, which could improve the reasoning performance and provide interpretable results on knowledge graphs (KGs). Although there have been many efforts to mine meaningful logical rules over KGs, existing methods suffer from the computationally intensive searches over the rule space and a lack of scalability for large-scale KGs. Besides, they often ignore the semantics of relations which is crucial for uncovering logical connections. Recently, large language models (LLMs) have shown impressive performance in the field of natural language processing and various applications, owing to their emergent ability and generalizability. In this paper, we propose a novel framework, ChatRule, unleashing the power of large language models for mining logical rules over knowledge graphs. Specifically, the framework is initiated with an LLM-based rule generator, leveraging both the semantic and structural information of KGs to prompt LLMs to generate logical rules. To refine the generated rules, a rule ranking module estimates the rule quality by incorporating facts from existing KGs. Last, a rule validator harnesses the reasoning ability of LLMs to validate the logical correctness of ranked rules through chain-of-thought reasoning. ChatRule is evaluated on four large-scale KGs, w.r.t. different rule quality metrics and downstream tasks, showing the effectiveness and scalability of our method.

A selector that allocates work across opaque components must evaluate them without being told how they performed. We study the least communication that suffices. Each parent maintains an allocation vector over its children and updates it from outcomes by proportional redistribution. Each child reads the sign of its own allocation change, one bit per round it is selected, so no evaluation message crosses the parent-child boundary. (1) The update preserves the simplex with strict positivity. (2) Conditional on being selected, a child's sign is exactly the root outcome at every depth, a sufficient statistic. The conditioning is necessary. (3) Under interiority a single selector has a unique interior equilibrium, exact and closed-form for N=2, with almost sure convergence under decreasing steps. For general N an equi-ratio condition gives an explicit affine equilibrium. (4) The linearised mean flow has real, strictly negative tangent eigenvalues with explicit bounds for all N >= 2. (5) The mean flow converges globally. An explicit potential, up to normalisation the KL divergence between the failure and slack distributions, decreases at a rate equal to the variance of the equi-ratio statistic. Without interiority the rule drops exactly the children below the surviving support's threshold. (6) The update law composes along a single active path, since ancestors select a node's active rounds but do not alter a realised signal. No joint convergence theorem for a hierarchy whose levels adapt simultaneously is claimed. (7) The one-bit interface admits exactly four deterministic memoryless distortions, and at a single selector passing the bit on unchanged delivers strictly higher mean quality upward than negation or constant transmission. Illustrations on synthetic hierarchies up to 16,384 leaves and three real datasets (3.4 billion comparisons, no mismatches) are consistent with the theory.

Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization. Mechanistically explaining these relationships requires interpreting structural evidence through scientific principles and physical constraints, from stereochemistry and bonding to symmetry, energetics and periodic order. However, applying artificial intelligence to this process presents a joint challenge of representation and reasoning: models must preserve domain-native structural information while showing how specific evidence supports predictions under these constraints. Here we introduce SciReasoner, a multimodal scientific foundation model for native structural reasoning across proteins, small molecules and inorganic crystals. SciReasoner discretizes coordinates, topologies and periodic connectivities into a unified structure-aware vocabulary, treating structural tokens as addressable evidence units during reasoning. In homology-controlled Gene Ontology prediction, SciReasoner improves Cellular Component annotation for low-homology and orphan-like proteins, increasing F_{max} from 0.42 to 0.55. In chemistry, it raises single-step retrosynthesis accuracy from 0.63 to 0.72 while generating fragment-level disconnection and precursor-verification traces. In materials science, its representations separate elemental and compound phases and resolve high- and low-band-gap regimes. Across 86 benchmarks, SciReasoner achieves state-of-the-art performance on 67 tasks. Double-blind expert evaluation rates its reasoning traces as preferred or at least comparable to those of a frontier large language model in 98% of cases. By making structure an inspectable substrate for reasoning under scientific constraints, SciReasoner connects accurate prediction with interpretable scientific inference.

We study how to subvert large language models (LLMs) from following prompt-specified rules. We first formalize rule-following as inference in propositional Horn logic, a mathematical system in which rules have the form "if P and Q, then R" for some propositions P, Q, and R. Next, we prove that although small transformers can faithfully follow such rules, maliciously crafted prompts can still mislead both theoretical constructions and models learned from data. Furthermore, we demonstrate that popular attack algorithms on LLMs find adversarial prompts and induce attention patterns that align with our theory. Our novel logic-based framework provides a foundation for studying LLMs in rule-based settings, enabling a formal analysis of tasks like logical reasoning and jailbreak attacks.

LLMs-as-judges are the only way to evaluate safety at scale. Despite their importance, LLM-judges themselves are rarely evaluated beyond human agreement in simple, static benchmarks. We therefore investigate two under-explored but crucial properties of LLMs-as-judges: their susceptibility to relying on in context-information, and their steerability to differing safety definitions, which may not align with their internal safety priors. We evaluate the safety judging abilities of many generalist LLMs and safety-specific judges, and investigate the impact of task demonstrations, novel in-context information, and changing safety definitions. We find that while LLM-judges can learn from new information, they are broadly unlikely to adjust their evaluations if the context or safety definition contradicts their prior.

One of the fundamental challenges in reinforcement learning (RL) is to take a complex task and be able to decompose it to subtasks that are simpler for the RL agent to learn. In this paper, we report on our work that would identify subtasks by using some given positive and negative trajectories for solving the complex task. We assume that the states are represented by first-order predicate logic using which we devise a novel algorithm to identify the subtasks. Then we employ a Large Language Model (LLM) to generate first-order logic rule templates for achieving each subtask. Such rules were then further fined tuned to a rule-based policy via an Inductive Logic Programming (ILP)-based RL agent. Through experiments, we verify the accuracy of our algorithm in detecting subtasks which successfully detect all of the subtasks correctly. We also investigated the quality of the common-sense rules produced by the language model to achieve the subtasks. Our experiments show that our LLM-guided rule template generation can produce rules that are necessary for solving a subtask, which leads to solving complex tasks with fewer assumptions about predefined first-order logic predicates of the environment.

The objective is the design of a Cellular Automata rule that can form patterns with 'touching' loops. A loop is defined as a closed path of 1-cells in a 2D grid on a zero background and with a zero border. A path cell is connected with two of its adjacent neighbors. In touching loops a path cell is also allowed to touch another on a diagonal. A CA rule was designed that can evolve stable touching loop patterns. The rule tries to cover the 2D space by overlapping tiles. The rule uses so-called templates, 5 x 5 matching patterns which are systematically derived from the given set of 3 x 3 tiles. The rule checks the pattern being evolved against a list of templates. If the outer neighbors of a template match, then the cell's state is set to the template's center value. Noise is injected if there is no matching template, or the tiles are not properly assembled. Thereby the evolution is driven to the desired loop patterns.

Ensuring the safety and value alignment of large language models (LLMs) is critical for their deployment. Current alignment efforts primarily target explicit risks such as bias, hate speech, and violence. However, they often fail to address deeper, domain-specific implicit risks and lack a flexible, generalizable framework applicable across diverse specialized fields. Hence, we proposed MENTOR: A MEtacognition-driveN self-evoluTion framework for uncOvering and mitigating implicit Risks in LLMs on Domain Tasks. To address the limitations of labor-intensive human evaluation, we introduce a novel metacognitive self-assessment tool. This enables LLMs to reflect on potential value misalignments in their responses using strategies like perspective-taking and consequential thinking. We also release a supporting dataset of 9,000 risk queries spanning education, finance, and management to enhance domain-specific risk identification. Subsequently, based on the outcomes of metacognitive reflection, the framework dynamically generates supplementary rule knowledge graphs that extend predefined static rule trees. This enables models to actively apply validated rules to future similar challenges, establishing a continuous self-evolution cycle that enhances generalization by reducing maintenance costs and inflexibility of static systems. Finally, we employ activation steering during inference to guide LLMs in following the rules, a cost-effective method to robustly enhance enforcement across diverse contexts. Experimental results show MENTOR's effectiveness: In defensive testing across three vertical domains, the framework substantially reduces semantic attack success rates, enabling a new level of implicit risk mitigation for LLMs. Furthermore, metacognitive assessment not only aligns closely with baseline human evaluators but also delivers more thorough and insightful analysis of LLMs value alignment.

It stands to reason that the amount and the quality of data is of key importance for setting up accurate AI-driven models. Among others, a fundamental aspect to consider is the bias introduced during sample selection in database generation. This is particularly relevant when a model is trained on a specialized dataset to predict a property of interest, and then applied to forecast the same property over samples having a completely different genesis. Indeed, the resulting biased model will likely produce unreliable predictions for many of those out-of-the-box samples. Neglecting such an aspect may hinder the AI-based discovery process, even when high quality, sufficiently large and highly reputable data sources are available. In this regard, with superconducting and thermoelectric materials as two prototypical case studies in the field of energy material discovery, we present and validate a new method (based on a classification strategy) capable of detecting, quantifying and circumventing the presence of cross-domain data bias.

Monitoring complex industrial assets relies on engineer-authored symbolic rules that trigger based on sensor conditions and prompt technicians to perform corrective actions. The bottleneck is not detection but response: translating rules into maintenance steps requires asset-specific knowledge gained through years of practice. We investigate whether LLMs can serve as decision support for this rule-to-action step and introduce , a benchmark of 6{,}690 expert-validated multiple-choice questions from 118 rule-action pairs across 16 asset types. We contribute (i) a symbolic-to-MCQA pipeline normalizing rules to Disjunctive Normal Form with embedding-based distractor sampling, (ii) five variants probing distinct failure modes (Pro, Pert, Verbose, Aug, Rationale), and (iii) a benchmark of 29 LLMs and 4 embedding baselines. A human evaluation (9 practitioners, mean 45.0\%) confirms requires specialist knowledge beyond operational experience. Three findings stand out. The frontier has closed: the top three LLMs lie within one Macro point, with Bradley-Terry Elo placing claude-opus-4-6 30 points above the next model. Yet \,Pro exposes brittleness, with every model losing 13--60\% relative accuracy under distractor expansion. \,Aug exposes pattern-matching: under condition inversion, frontier models still select the original answer 49--63\% of the time. The deployment bottleneck is not capability but calibration: frontier models handle template-style fault detection but break under structural perturbation.

Interpretable machine learning aims to provide transparent models whose decision-making processes can be readily understood by humans. Recent advances in rule-based approaches, such as expressive Boolean formulas (BoolXAI), offer faithful and compact representations of model behavior. However, for non-technical stakeholders, main challenges remain in practice: (i) selecting semantically meaningful features and (ii) translating formal logical rules into accessible explanations. In this work, we propose BoolXLLM , as a hybrid framework that integrates Large Language Models (LLMs) into the end-to-end pipeline of Boolean rule learning. We augment BoolXAI , an expressive Boolean rule-based classifier, with LLMs at three critical stages: (1) feature selection, where LLMs guide the identification of domain-relevant variables; (2) threshold recommendation, where LLMs propose semantically meaningful discretization strategies for numerical features; and (3) rule compression and interpretation, where Boolean rules are translated into natural language explanations at both global and local levels. This integration bridges formal, faithful explanations with human-understandable narratives. This allows build an explainable AI system that is both theoretically grounded and accessible to non-experts. Early empirical results demonstrate that LLM-assisted pipelines improve interpretability while maintaining competitive predictive performance. Our work highlights the promise of combining symbolic reasoning with language-based models for human-centered explainability.

Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to understand materials behavior under planetary and industrial extremes, increasingly require mastering Mendeleev materials - chemically and structurally complex systems that span large portions of the periodic table. In these regimes, current universal machine-learning interatomic potentials often fail, largely due to systematic gaps in traditional training datasets that heavily emphasize low-energy, near-equilibrium structures. We address this limitation by introducing a chemistry-agnostic, information-entropy-maximization protocol for data generation. By decoupling structural sampling from thermodynamic bias, our approach provides a robust physical prior for atomic interactions across the entire periodic table, including regimes far from equilibrium and under extreme conditions. Training a Graph Atomic Cluster Expansion (GRACE) model on the resulting statistically maximized entropy (SMAX) dataset yields markedly improved robustness across a range of stringent benchmarks. These include large-strain phase transformations in tin, defect evolution in tungsten-based alloys, and catalytic reaction barrier prediction. More broadly, our approach establishes a scalable and principled methodology for navigating the vast chemical and configurational space relevant to future materials design. It enables a paradigm of discovery by simulation in which unbiased sampling protocols autonomously resolve emergent structures in multi-elemental mixtures-such as systems containing the nine most abundant elements in the Earth's crust-without reliance on a priori chemical assumptions.

We present FOLD-SE, an efficient, explainable machine learning algorithm for classification tasks given tabular data containing numerical and categorical values. FOLD-SE generates a set of default rules-essentially a stratified normal logic program-as an (explainable) trained model. Explainability provided by FOLD-SE is scalable, meaning that regardless of the size of the dataset, the number of learned rules and learned literals stay quite small while good accuracy in classification is maintained. A model with smaller number of rules and literals is easier to understand for human beings. FOLD-SE is competitive with state-of-the-art machine learning algorithms such as XGBoost and Multi-Layer Perceptrons (MLP) wrt accuracy of prediction. However, unlike XGBoost and MLP, the FOLD-SE algorithm is explainable. The FOLD-SE algorithm builds upon our earlier work on developing the explainable FOLD-R++ machine learning algorithm for binary classification and inherits all of its positive features. Thus, pre-processing of the dataset, using techniques such as one-hot encoding, is not needed. Like FOLD-R++, FOLD-SE uses prefix sum to speed up computations resulting in FOLD-SE being an order of magnitude faster than XGBoost and MLP in execution speed. The FOLD-SE algorithm outperforms FOLD-R++ as well as other rule-learning algorithms such as RIPPER in efficiency, performance and scalability, especially for large datasets. A major reason for scalable explainability of FOLD-SE is the use of a literal selection heuristics based on Gini Impurity, as opposed to Information Gain used in FOLD-R++. A multi-category classification version of FOLD-SE is also presented.

Solar photospheric abundances and CI-chondrite compositions are reviewed and updated to obtain representative solar system abundances of the elements and their isotopes. The new photospheric abundances obtained here lead to higher solar metallicity. Full 3D NLTE photospheric analyses are only available for 11 elements. A quality index for analyses is introduced. For several elements, uncertainties remain large. Protosolar mass fractions are H (X = 0.7060), He (Y = 0.2753), and for metals Li to U (Z = 0.0187). The protosolar (C+N)/H agrees within 13% with the ratio for the solar core from the Borexino experiment. Elemental abundances in CI-chondrites were screened by analytical methods, sample sizes, and evaluated using concentration frequency distributions. Aqueously mobile elements (e.g., alkalis, alkaline earths, etc.) often deviate from normal distributions indicating mobilization and/or sequestration into carbonates, phosphates, and sulfates. Revised CI-chondrite abundances of non-volatile elements are similar to earlier estimates. The moderately volatile elements F and Sb are higher than before, as are C, Br and I, whereas the CI-abundances of Hg and N are now significantly lower. The solar system nuclide distribution curves of s-process elements agree within 4% with s-process predictions of Galactic chemical evolution models. P-process nuclide distributions are assessed. No obvious correlation of CI-chondritic to solar elemental abundance ratios with condensation temperatures is observed, nor is there one for ratios of CI-chondrites/solar wind abundances.

The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for automatically extracting superconductor material names and respective properties from text. Built as a Grobid module, it combines machine learning and heuristic approaches in a multi-step architecture that supports input data as raw text or PDF documents. Using Grobid-superconductors, we built SuperCon2, a database of 40324 materials and properties records from 37700 papers. The material (or sample) information is represented by name, chemical formula, and material class, and is characterized by shape, doping, substitution variables for components, and substrate as adjoined information. The properties include the Tc superconducting critical temperature and, when available, applied pressure with the Tc measurement method.

The twist-grain-boundary (TGB) phases, characterized by a periodic, helical arrangement of blocks made of polar smectic phases, SmAF and SmCF, have been discovered. They have been observed for rod-like molecules with a strong longitudinal dipole moment, featuring an (S)-2-methylbutyl end group having only weak twisting power, and emerge below the antiferroelectric SmAAF phase, where the lamellar structure is already well established. It is suggested that the structure is governed by electrostatic interactions amplified by weak chiral forces, in striking contrast to the mechanism of TGB phase formation found in non-polar materials. The TGB phases exhibit light selective reflection in the visible range, while the value of electric polarization confirms an almost perfectly ordered dipole alignment.

Instruction fine-tuning (IFT) elicits instruction following capabilities and steers the behavior of large language models (LLMs) via supervised learning. However, existing models trained on open-source IFT datasets only have the ability to follow instructions from users, and often fail to follow complex role and rules specified by developers, a.k.a. system prompts. The ability to follow these roles and rules is essential for deployment, as it ensures that the model safely interacts with users within developer defined guidelines. To improve such role and rule following ability, we propose \model, an automated data generation pipeline that generates diverse roles and rules from existing IFT instructions, along with corresponding responses. This data can then be used to train models that follow complex system prompts. The models are evaluated on our newly created benchmarks for role and rule following ability, as well as standard instruction-following benchmarks and general NLP tasks. Our framework significantly improves role and rule following capability in LLMs, as evidenced by over 25% increase in pass-rate on rule adherence, i.e. following all requirements, in our experiments with the Alpaca and Ultrachat datasets. Moreover, our models achieves this increase without any regression on popular instruction following benchmarks.

Vision-language models (VLMs) are increasingly deployed in consumer, medical, financial, and enterprise applications. This broad deployment expands the safety surface: risks can arise from multimodal question answering, assistant responses, and cross-modal composition, while moderation policies may vary across products, regions, and deployment stages. Most existing guardrails either rely on fixed taxonomies or target only a narrow set of interaction settings, which limits their adaptability when safety rules change at deployment time. We present SingGuard, a policy-adaptive multimodal guardrail model family for safety assessment in multimodal conversations. SingGuard treats the active policy as a runtime input: given natural-language rules, it checks the target content against the active policy rule by rule and predicts both the safety label and the triggered rule. To balance efficiency and interpretability, SingGuard supports fast, hybrid, and slow inference regimes along a fast-to-slow reasoning spectrum, ranging from direct safety judgments to policy-grounded deliberation. We further optimize this behavior with fast--slow decoupled reinforcement learning. We also introduce SingGuard-Bench, a multimodal guardrail benchmark with 56{,}340 examples spanning 80+ fine-grained risk types across multimodal QA, adversarial attack, and dynamic-rule evaluation settings, including cross-modal joint-risk cases where each modality is harmless in isolation but their composition implies unsafe intent. Across six benchmark families (35 datasets), SingGuard achieves state-of-the-art average F1 in every family. Dynamic-rule evaluation further shows improved policy-following accuracy from 0.6465 to 0.7415 under runtime policy shifts. Our code is available at https://github.com/inclusionAI/Sing-Guard.

We study reasoning in Rule-Governed Decision Tasks (RGDTs), where models apply external rules to case facts and justify decisions, as required in policy, contract, and compliance settings. Beyond the deductive capability emphasized by standard mathematical and logical reasoning tasks, RGDTs require interpreting rules and their applicability, assessing conditions from evidence, combining judgments under rules and exceptions, and providing checkable justifications. These demands motivate a benchmark assessing both decisions and their stated grounds. We introduce RGDT-Bench, providing 202.1K condition-level supervision slots across four task tracks and eight supported task-probe combinations that vary access to supporting information. Label-blind extraction and deterministic checks produce labels for warrant completeness: source-referenced coverage and consistency of stated decision grounds. The benchmark attributes failures to four process layers: rule use, condition, evidence, and aggregation, and checks the final outcome. Among evaluable correct responses, warrant incompleteness averages 40.2% across six evaluated LLMs and supported task-probe combinations. Such warrant incompleteness poses potential safety risks and remains difficult to detect: the best of seventeen existing evaluators reaches only 57.69% (random: 50%) task-averaged area under the receiver operating characteristic curve (AUROC). To address this difficulty, we train a simple reward model with warrant supervision. It achieves 69.24% task-averaged AUROC among correct answers, exceeding the matched outcome-supervised baseline by 10.37 pp (percentage points) and the best existing evaluator by 11.55 pp. Beyond completeness assessment, the model outperforms both outcome-supervised baselines across nearly all response-selection comparisons, supporting RGDT-Bench's warrant supervision for RGDT reasoning.

The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reliance on high-throughput ab initio data necessarily inherits limitations of such data: mismatch with experiments. On the other hand, experimental decisions are often guided by an expert's intuition honed from experiences that are rarely articulated. We propose using machine learning to "bottle" such operational intuition into quantifiable descriptors using expertly curated measurement-based data. We introduce "Materials Expert-Artificial Intelligence" (ME-AI) to encapsulate and articulate this human intuition. As a first step towards such a program, we focus on the topological semimetal (TSM) among square-net materials as the property inspired by the expert-identified descriptor based on structural information: the tolerance factor. We start by curating a dataset encompassing 12 primary features of 879 square-net materials, using experimental data whenever possible. We then use Dirichlet-based Gaussian process regression using a specialized kernel to reveal composite descriptors for square-net topological semimetals. The ME-AI learned descriptors independently reproduce expert intuition and expand upon it. Specifically, new descriptors point to hypervalency as a critical chemical feature predicting TSM within square-net compounds. Our success with a carefully defined problem points to the "machine bottling human insight" approach as promising for machine learning-aided material discovery.

Giant planets form in protoplanetary discs, where the coupled dynamical and chemical evolution of gas and solids determines the composition of the material they accrete. We investigate how planet formation and migration shape the primordial elemental makeup of giant-planet atmospheres. Our aim is to link atmospheric compositions to planets' formation pathways and the time-dependent chemical properties of their natal discs. We couple 1D models of viscously evolving discs - incorporating radial dust drift and volatile chemistry - with N-body simulations of planetesimals interacting with a growing and migrating giant planet. Four chemical scenarios and three representative grain sizes (0.1, 20, and 100 micron) are explored. We track the accretion of carbon, oxygen, nitrogen, and sulphur to derive atmospheric elemental ratios normalised to stellar values (* denotes stellar normalisation). We identify three atmospheric classes corresponding to distinct accretion regimes: gas-dominated, characterised by N/O* > C/O* > C/N* and unconstrained or substellar S/N* (near-stellar C/S*); planetesimal-dominated, showing N/O* < C/O* < C/N*, S/N* >= C/N*, and C/S* <= C/O*; and drift-enhanced, exhibiting N/O* < C/O* < C/N* and markedly superstellar volatile-to-refractory ratios. N/O*, C/N*, and S/N* vary systematically with migration extent, although degeneracies arise for planets forming beyond the CO and N2 snowlines; C/O* remains largely insensitive. Metallicity alone does not uniquely trace the solid-to-gas accretion balance in drift-dominated regimes. Variations in the disc's chemical state and dust size imprint distinctive volatile-ratio patterns across these classes, providing complementary constraints on disc properties. This multi-element framework establishes predictive trends to guide the interpretation of atmospheric spectra from facilities like JWST and Ariel.

Large language model compliance systems are deployed on the assumption that a verdict depends on the regulatory rule it is given. We test this directly across five models and 20 regulatory and platform-policy domains: delete, swap, or negate the governing rule while holding the case fixed, and check whether the verdict changes (OCS) or the model's internal representation of compliance shifts at all (ICS-delta). Neither moves much: models' verdicts are often invariant to substantial perturbations of the supplied rule, and the guard model, evaluated here under a custom-rule adaptation of its native taxonomy, is the least rule-sensitive and least accurate of the five, barely above chance (51%, versus 90-92% for general-purpose models). This reflects easy cases more than blanket neglect: on cases where deleting the rule changes a previously correct model prediction, models do track it closely. Neither better prompting nor direct intervention on the model's internal representations closes this gap. Accuracy alone does not establish that a compliance verdict is grounded in the supplied rule.

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability. Here, we present an elegant way to make their reasoning transparent. Human-readable text-based descriptions automatically generated within a suite of open-source tools are proposed as materials representation. Transformer language models pretrained on 2 million peer-reviewed articles take as input well-known terms, e.g., chemical composition, crystal symmetry, and site geometry. Our approach outperforms crystal graph networks by classifying four out of five analyzed properties if one considers all available reference data. Moreover, fine-tuned text-based models show high accuracy in the ultra-small data limit. Explanations of their internal machinery are produced using local interpretability techniques and are faithful and consistent with domain expert rationales. This language-centric framework makes accurate property predictions accessible to people without artificial-intelligence expertise.

Generalization to out-of-distribution (OOD) data is a critical challenge in machine learning. Ensemble-based methods, like weight space ensembles that interpolate model parameters, have been shown to achieve superior OOD performance. However, the underlying mechanism for their effectiveness remains unclear. In this study, we closely examine WiSE-FT, a popular weight space ensemble method that interpolates between a pre-trained and a fine-tuned model. We observe an unexpected phenomenon, in which WiSE-FT successfully corrects many cases where each individual model makes incorrect predictions, which contributes significantly to its OOD effectiveness. To gain further insights, we conduct theoretical analysis in a multi-class setting with a large number of spurious features. Our analysis predicts the above phenomenon and it further shows that ensemble-based models reduce prediction errors in the OOD settings by utilizing a more diverse set of spurious features. Contrary to the conventional wisdom that focuses on learning invariant features for better OOD performance, our findings suggest that incorporating a large number of diverse spurious features weakens their individual contributions, leading to improved overall OOD generalization performance. Empirically we demonstrate the effectiveness of utilizing diverse spurious features on a MultiColorMNIST dataset, and our experimental results are consistent with the theoretical analysis. Building upon the new theoretical insights into the efficacy of ensemble methods, we further identify an issue of WiSE-FT caused by the overconfidence of fine-tuned models in OOD situations. This overconfidence magnifies the fine-tuned model's incorrect prediction, leading to deteriorated OOD ensemble performance. To remedy this problem, we propose a novel method called BAlaNced averaGing (BANG), which significantly enhances the OOD performance of WiSE-FT.

Understanding the abilities of LLMs to reason about natural language plans, such as instructional text and recipes, is critical to reliably using them in decision-making systems. A fundamental aspect of plans is the temporal order in which their steps needs to be executed, which reflects the underlying causal dependencies between them. We introduce CaT-Bench, a benchmark of Step Order Prediction questions, which test whether a step must necessarily occur before or after another in cooking recipe plans. We use this to evaluate how well frontier LLMs understand causal and temporal dependencies. We find that SOTA LLMs are underwhelming (best zero-shot is only 0.59 in F1), and are biased towards predicting dependence more often, perhaps relying on temporal order of steps as a heuristic. While prompting for explanations and using few-shot examples improve performance, the best F1 result is only 0.73. Further, human evaluation of explanations along with answer correctness show that, on average, humans do not agree with model reasoning. Surprisingly, we also find that explaining after answering leads to better performance than normal chain-of-thought prompting, and LLM answers are not consistent across questions about the same step pairs. Overall, results show that LLMs' ability to detect dependence between steps has significant room for improvement.

Discovering novel materials is critical for technological advancements such as solar cells, batteries, and carbon capture. However, the development of new materials is constrained by a slow and expensive trial-and-error process. To accelerate this pipeline, we introduce PLaID++, a Large Language Model (LLM) fine-tuned for stable and property-guided crystal generation. We fine-tune Qwen-2.5 7B to generate crystal structures using a novel Wyckoff-based text representation. We show that generation can be effectively guided with a reinforcement learning technique based on Direct Preference Optimization (DPO), with sampled structures categorized by their stability, novelty, and space group. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a sim50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our experiments highlight the effectiveness of iterative DPO, achieving sim115\% and sim50\% improvements in unconditional and space group conditioned generation, respectively, compared to fine-tuning alone. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

We consider learning representations of entities and relations in KBs using the neural-embedding approach. We show that most existing models, including NTN (Socher et al., 2013) and TransE (Bordes et al., 2013b), can be generalized under a unified learning framework, where entities are low-dimensional vectors learned from a neural network and relations are bilinear and/or linear mapping functions. Under this framework, we compare a variety of embedding models on the link prediction task. We show that a simple bilinear formulation achieves new state-of-the-art results for the task (achieving a top-10 accuracy of 73.2% vs. 54.7% by TransE on Freebase). Furthermore, we introduce a novel approach that utilizes the learned relation embeddings to mine logical rules such as "BornInCity(a,b) and CityInCountry(b,c) => Nationality(a,c)". We find that embeddings learned from the bilinear objective are particularly good at capturing relational semantics and that the composition of relations is characterized by matrix multiplication. More interestingly, we demonstrate that our embedding-based rule extraction approach successfully outperforms a state-of-the-art confidence-based rule mining approach in mining Horn rules that involve compositional reasoning.

Large language models (LLMs) exhibit in-context learning capabilities, where they can learn new tasks from prompt contexts without weight updates. We compare the learning efficacies of two prominent modes of in-context learning: (1) learning from descriptions of rules (instruction following); and (2) learning from examples of input-output demonstrations (few-shot prompting). Through five learning tasks that cover diverse domains (games, arithmetic, linguistic inferences), we compare two modes of learning (rules vs. examples) specifying the same underlying task. We furthermore explore model and task properties that modulate the learning efficacies. We find that models generally learn more reliably from rules than from examples alone, and additional examples on top of rules or simply scaling up the number of examples do not lead to consistent and significant gains. Instruction tuning amplifies the benefit of rule-based learning while keeping example-based learning capacities intact. Surprisingly, we find no privileged effect of example-based learning in base models, and rules still lead to gains in algebraic task domains. Overall, the comparative efficacy of rules over examples is larger when the task recruits algebraic abstractions and computations, and smaller when the task requires distributional sensitivity and/or recruits parametric knowledge.

The widespread deployment of Large Language Models (LLMs) trained on massive, uncurated corpora has raised growing concerns about the inclusion of sensitive, copyrighted, or illegal content. This has led to increasing interest in LLM unlearning: the task of selectively removing specific information from a model without retraining from scratch or degrading overall utility. However, existing methods often rely on large-scale forget and retain datasets, and suffer from unnatural responses, poor generalization, or catastrophic utility loss. In this work, we propose Reinforcement UnLearning (RULE), an efficient framework that formulates unlearning as a refusal boundary optimization problem. RULE is trained with a small portion of the forget set and synthesized boundary queries, using a verifiable reward function that encourages safe refusal on forget--related queries while preserving helpful responses on permissible inputs. We provide both theoretical and empirical evidence demonstrating the effectiveness of RULE in achieving targeted unlearning without compromising model utility. Experimental results show that, with only 12% forget set and 8% synthesized boundary data, RULE outperforms existing baselines by up to 17.5% forget quality and 16.3% naturalness response while maintaining general utility, achieving forget--retain Pareto optimality. Remarkably, we further observe that RULE improves the naturalness of model outputs, enhances training efficiency, and exhibits strong generalization ability, generalizing refusal behavior to semantically related but unseen queries.

The globular cluster HP~1 is projected at only 3.33 degrees from the Galactic center. Together with its distance, this makes it one of the most central globular clusters in the Milky Way. It has a blue horizontal branch (BHB) and a metallicity of [Fe/H]~-1.0. This means that it probably is one of the oldest objects in the Galaxy. Abundance ratios can reveal the nucleosynthesis pattern of the first stars as well as the early chemical enrichment and early formation of stellar populations. High-resolution spectra obtained for six stars were analyzed to derive the abundances of the light elements C, N, O, Na, and Al, the alpha-elements Mg, Si, Ca, and Ti, and the heavy elements Sr, Y , Zr, Ba, La, and Eu.} High-resolution spectra of six red giants that are confirmed members of the bulge globular cluster HP~1 were obtained with the 8m VLT UT2-Kueyen telescope with the UVES spectrograph in FLAMES-UVES configuration. The spectroscopic parameter derivation was based on the excitation and ionization equilibrium of FeI and FeII. We confirm a mean metallicity of [Fe/H] = -1.06~0.10, by adding the two stars that were previously analyzed in HP~1. The alpha-elements O and Mg are enhanced by about +0.3<[O,Mg/Fe]<+0.5 dex, Si is moderately enhanced with +0.15<[Si/Fe]<+0.35dex, while Ca and Ti show lower values of -0.04<[Ca,Ti/Fe]<+0.28dex. The r-element Eu is also enhanced with [Eu/Fe]~+0.4, which together with O and Mg is indicative of early enrichment by type II supernovae. Na and Al are low, but it is unclear if Na-O are anticorrelated. The heavy elements are moderately enhanced, with -0.20<[La/Fe]<+0.43dex and 0.0<[Ba/Fe]<+0.75~dex, which is compatible with r-process formation. The spread in Y, Zr, Ba, and La abundances, on the other hand, appears to be compatible with the spinstar scenario or other additional mechanisms such as the weak r-process.

Large language models (LLMs) increasingly tackle complex real-world tasks in specialized domains. However, identifying and correctly applying domain-specific rules remains challenging when scenario information is distributed across multiple files. Existing rule-reasoning benchmarks typically represent scenarios using only a few factual statements, simplifying the identification and application of relevant rules. To address this gap, this paper introduces RuleTrek, a multi-domain benchmark for agentic rule reasoning in complex scenarios. Its rule-grounded construction pipeline extracts structured rule graphs, generates and incrementally composes rule-specific sub-scenarios while ensuring consistency and solvability. To systematically evaluate agentic rule reasoning in complex scenarios, RuleTrek assesses three capabilities in interactive workspaces: Rule Identification (RI), Rule Deduction (RD), and End-to-End Rule Reasoning (E2E). Experiments on 11 frontier LLMs show that the highest RI and RD scores are only 62.47\% and 60.43\%, respectively, while E2E scores range from 26.97\% to 55.29\%. These results demonstrate that current LLM agents face substantial challenges in rule reasoning over complex scenarios. We make our code and dataset publicly available at https://github.com/yuan247/RuleTrek{RuleTrek}.

Starting with early successes in computer vision tasks, deep learning based techniques have since overtaken state of the art approaches in a multitude of domains. However, it has been demonstrated time and again that these techniques fail to capture semantic context and logical constraints, instead often relying on spurious correlations to arrive at the answer. Since application of deep learning techniques to critical scenarios are dependent on adherence to domain specific constraints, several attempts have been made to address this issue. One limitation holding back a thorough exploration of this area, is a lack of suitable datasets which feature a rich set of rules. In order to address this, we present the VALUE (Vision And Logical Understanding Evaluation) Dataset, consisting of 200,000+ annotated images and an associated rule set, based on the popular board game - chess. The curated rule set considerably constrains the set of allowable predictions, and are designed to probe key semantic abilities like localization and enumeration. Alongside standard metrics, additional metrics to measure performance with regards to logical consistency is presented. We analyze several popular and state of the art vision models on this task, and show that, although their performance on standard metrics are laudable, they produce a plethora of incoherent results, indicating that this dataset presents a significant challenge for future works.

The Bernays-Sch\"onfinkel first-order logic fragment over simple linear real arithmetic constraints BS(SLR) is known to be decidable. We prove that BS(SLR) clause sets with both universally and existentially quantified verification conditions (conjectures) can be translated into BS(SLR) clause sets over a finite set of first-order constants. For the Horn case, we provide a Datalog hammer preserving validity and satisfiability. A toolchain from the BS(LRA) prover SPASS-SPL to the Datalog reasoner VLog establishes an effective way of deciding verification conditions in the Horn fragment. This is exemplified by the verification of supervisor code for a lane change assistant in a car and of an electronic control unit for a supercharged combustion engine.

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

Human feedback can prevent overtly harmful utterances in conversational models, but may not automatically mitigate subtle problematic behaviors such as a stated desire for self-preservation or power. Constitutional AI offers an alternative, replacing human feedback with feedback from AI models conditioned only on a list of written principles. We find this approach effectively prevents the expression of such behaviors. The success of simple principles motivates us to ask: can models learn general ethical behaviors from only a single written principle? To test this, we run experiments using a principle roughly stated as "do what's best for humanity". We find that the largest dialogue models can generalize from this short constitution, resulting in harmless assistants with no stated interest in specific motivations like power. A general principle may thus partially avoid the need for a long list of constitutions targeting potentially harmful behaviors. However, more detailed constitutions still improve fine-grained control over specific types of harms. This suggests both general and specific principles have value for steering AI safely.

Aligning Large Language Models to integrate and reflect human values, especially for tasks that demand intricate human oversight, is arduous since it is resource-intensive and time-consuming to depend on human expertise for context-specific guidance. Prior work has utilized predefined sets of rules or principles to steer the behavior of models (Bai et al., 2022; Sun et al., 2023). However, these principles tend to be generic, making it challenging to adapt them to each individual input query or context. In this work, we present Situated-PRInciples (SPRI), a framework requiring minimal or no human effort that is designed to automatically generate guiding principles in real-time for each input query and utilize them to align each response. We evaluate SPRI on three tasks, and show that 1) SPRI can derive principles in a complex domain-specific task that leads to on-par performance as expert-crafted ones; 2) SPRI-generated principles lead to instance-specific rubrics that outperform prior LLM-as-a-judge frameworks; 3) using SPRI to generate synthetic SFT data leads to substantial improvement on truthfulness. We release our code and model generations at https://github.com/honglizhan/SPRI-public.

Block-diffusion language models are served at hand-picked operating points, such as acceptance thresholds, buffer depth, schedule, checkpoint and precision, and each point is chosen by its mean benchmark accuracy. However, a mean does not tell an operator how often a faster configuration fails on prompts that the slower one answers correctly. On the serving engine and its decode traces, the default commit rule already commits every fully resolved block, a static skip rule captures nearly all of the compute that allocation can save, and self-distillation on engine-decoded targets adds speed at unchanged accuracy. Larger speedups come from lower thresholds, which commit tokens that are still uncertain. We therefore present Redline, a finite-sample procedure that selects operating points, hand-picked or learned, from the correctness of their answers on calibration prompts. Redline keeps the reference-relative risk, the joint probability that the reference answers correctly and a candidate configuration does not, within a user-chosen budget with high probability, and deploys the fastest configuration that passes. It speeds up math at a smaller risk budget than code in both model families, and at a budget of ten percent it deploys a LLaDA2 math configuration that commits over a third more tokens in each forward. It also applies without modification to the acceptance rule of speculative decoding and to weight quantization. On the same calibration data, Redline stays within its stated failure probability, whereas each tolerance of a mean-accuracy rule either gains less speed for some model and task or exceeds the risk budget far more often for another. Code is available at https://github.com/js-lee-AI/Redline.

As corporate AI adoption continues to grow, enterprise-grade LLM agents are being deployed into sensitive contexts such as hiring, healthcare, and finance. In these contexts, compliance with rules specified in an agent's system context is a first-order legal concern. Currently, no evaluation framework systematically measures which LLM models tend to violate compliance rules, especially under pressure from a persistent user, a hurried manager, or circumstances where violation is convenient or attractive. We introduce PACT (Pressure-Applied Compliance Testing), a benchmark for rule-following under pressure in AI agents assisting employees in daily tasks across twelve regulated enterprise domains and forty-eight scenarios, each set in a realistic multi-turn conversation. Each benchmark item pairs a standing rule against a rule-violating shortcut, and applies a battery of pressures across different wordings and system-prompt modes. We construct PACT component by component under strict LLM-as-judge auditing to ensure samples are unambiguous, ungameable, and realistic enough to avoid eliciting evaluation-aware behavior. We use PACT to profile LLM compliance across six complementary metrics that create a holistic picture of an AI assistant's robustness under pressure and throughout multi-turn conversations, its transparency, and ability to correctly discern where a rule applies. We aggregate this profile into PACTScore, a reliability-weighted compliance rate over all items and modes. Our results across 22 common LLM models spanning multiple providers and sizes show substantial variability in compliance across models and metric dimensions. Even the strongest assistants mis-apply a rule on 6 to 10% of items, and ordinary user pressure raises the violation rate by 65% on average. PACT highlights compliance risks in LLM assistants, motivating guardrails and careful model selection.

Inverse materials design is a long-standing goal of computational materials discovery. Generative models for crystalline materials are typically trained to match the distribution of a structure database, while nothing in their training objective points them at specific design goals such as targeted properties. We use group-relative policy optimization (GRPO) to align a generative model based on stochastic interpolants and discrete flow matching with general black-box reward functions through reinforcement learning. Atom types are generated by a discrete flow and the policy gradient of our generalization of GRPO directly acts on the likelihoods of the atom-type transitions, which differentiates our work from previous reinforcement-learning approaches for diffusion and flow-based generative models of crystalline materials. We introduce a reward function that raises the yield of metastable, unique and novel structures (mSUN) from 13.4% for the pretrained model to 45.5% for the reinforced model, as evaluated by a community benchmark. Our reward also improves the performance of a reinforcement learning framework for crystalline materials based on latent denoising diffusion models. At the same time, we find that directly reinforcing atom-type transition likelihoods enables reward exploitation that has to be prevented with explicit guards. The same analysis also exposes a gap in the community metric. Single-element structures in distinct packings are counted as metastable, unique and novel materials and inflate mSUN without yielding any new compounds. A stability claim is only as good as its reference hull. We report every result split by the number of reference phases behind it and argue that benchmarks should do the same.

We have succeeded in operating a transition-edge sensor (TES) spectrometer and evaluating its performance at the SPring-8 synchrotron X-ray light source. The TES spectrometer consists of a 240 pixel National Institute of Standards and Technology (NIST) TES system, and 220 pixels are operated simultaneously with an energy resolution of 4~eV at 6~keV at a rate of about 1~c/s/pixel. The tolerance for high count rates is evaluated in terms of energy resolution and live time fraction, leading to an empirical compromise of about 2 x 10^3 c/s/all pixels with an energy resolution of 5 eV at 6 keV. By utilizing the TES's wide-band spectroscopic capability, simultaneous multi-element analysis is demonstrated for a standard sample. We conducted X-ray absorption near-edge structure (XANES) analysis in fluorescence mode using the TES spectrometer. The excellent energy resolution of the TES enabled us to detect weak fluorescence lines from dilute samples and trace elements that have previously been difficult to resolve due to the nearly overlapping emission lines of other dominant elements. The neighboring lines of As K alpha and Pb L alpha2 of the standard sample were clearly resolved and the XANES of Pb L alpha2 was obtained. Moreover, the X-ray spectrum from the small amount of Fe in aerosols was distinguished from the spectrum of a blank target, which helps us to understand the targets and the environment. These results are the first important step for the application of high resolution TES-based spectroscopy at hard X-ray synchrotron facilities.

In this article, we introduce a neuro-symbolic approach that combines a low-level perception task performed by a neural network with a high-level reasoning task performed by a possibilistic rule-based system. The goal is to be able to derive for each input instance the degree of possibility that it belongs to a target (meta-)concept. This (meta-)concept is connected to intermediate concepts by a possibilistic rule-based system. The probability of each intermediate concept for the input instance is inferred using a neural network. The connection between the low-level perception task and the high-level reasoning task lies in the transformation of neural network outputs modeled by probability distributions (through softmax activation) into possibility distributions. The use of intermediate concepts is valuable for the explanation purpose: using the rule-based system, the classification of an input instance as an element of the (meta-)concept can be justified by the fact that intermediate concepts have been recognized. From the technical side, our contribution consists of the design of efficient methods for defining the matrix relation and the equation system associated with a possibilistic rule-based system. The corresponding matrix and equation are key data structures used to perform inferences from a possibilistic rule-based system and to learn the values of the rule parameters in such a system according to a training data sample. Furthermore, leveraging recent results on the handling of inconsistent systems of fuzzy relational equations, an approach for learning rule parameters according to multiple training data samples is presented. Experiments carried out on the MNIST addition problems and the MNIST Sudoku puzzles problems highlight the effectiveness of our approach compared with state-of-the-art neuro-symbolic ones.

Large language models (LLMs) are increasingly used as judges to replace costly human preference labels in pairwise evaluation. Despite their practicality, LLM judges remain prone to miscalibration and systematic biases. This paper proposes SCOPE (Selective Conformal Optimized Pairwise Evaluation), a framework for selective pairwise judging with finite-sample statistical guarantees. Under exchangeability, SCOPE calibrates an acceptance threshold such that the error rate among non-abstained judgments is at most a user-specified level α. To provide SCOPE with a bias-neutral uncertainty signal, we introduce Bidirectional Preference Entropy (BPE), which queries the judge under both response positions, aggregates the implied preference probabilities to enforce invariance to response order, and converts the aggregated probability into an entropy-based uncertainty score. Across MT-Bench, RewardBench, and Chatbot Arena, BPE improves uncertainty quality over standard confidence proxies, providing a stronger selection signal that enables SCOPE to consistently meet the target risk level while retaining good coverage across judge scales. In particular, at α= 0.10, SCOPE consistently satisfies the risk bound across all benchmarks and judge scales (empirical risk approx 0.097 to 0.099), while retaining substantial coverage, reaching 0.89 on RewardBench with Qwen-14B and 0.98 on RewardBench with Qwen-32B. Compared to naïve baselines, SCOPE accepts up to 2.4times more judgments on MT-Bench with Qwen-7B under the same target risk constraint, demonstrating that BPE enables reliable and high-coverage LLM-based evaluation.

Photoionized nebulae comprise basically HII regions and planetary nebulae, and their abundances give important clues on the nucleosynthesis and chemical evolution of their host galaxies. There is presently a large amount of data on these objects, especially for the elements He and N, which are strongly affected by the evolution of intermediate mass stars, as well as O, Ne, S, and Ar, which are essentially synthesized in stars with larger masses. The abundances of these elements in several systems in the Local Group are discussed on the basis of distance-independent correlations.