Diffusion large language models (dLLMs) enable any-order generation, but this flexibility enlarges the attack surface: harmful spans may appear at arbitrary positions, and template-based prefilling attacks such as DIJA bypass response-level refusals. We introduce A2D (Any-Order, Any-Step Defense), a token-level alignment method that aligns dLLMs to emit an [EOS] refusal signal whenever harmful content arises. By aligning safety directly at the token-level under randomized masking, A2D achieves robustness to both any-decoding-order and any-step prefilling attacks under various conditions. It also enables real-time monitoring: dLLMs may begin a response but automatically terminate if unsafe continuation emerges. On safety benchmarks, A2D consistently prevents the generation of harmful outputs, slashing DIJA success rates from over 80% to near-zero (1.3% on LLaDA-8B-Instruct, 0.0% on Dream-v0-Instruct-7B), and thresholded [EOS] probabilities allow early rejection, yielding up to 19.3x faster safe termination.

Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perform a wide range of tasks from just a few examples. However, generating valid molecules using representations like SMILES is challenging for LLMs in few-shot settings. In this work, we explore how LLMs can generate 100% valid molecules. We evaluate whether LLMs can use SELFIES, a representation where every string corresponds to a valid molecule, for valid molecule generation but find that LLMs perform worse with SELFIES than with SMILES. We then examine LLMs' ability to correct invalid SMILES and find their capacity limited. Finally, we introduce SmiSelf, a cross-chemical language framework for invalid SMILES correction. SmiSelf converts invalid SMILES to SELFIES using grammatical rules, leveraging SELFIES' mechanisms to correct the invalid SMILES. Experiments show that SmiSelf ensures 100% validity while preserving molecular characteristics and maintaining or even enhancing performance on other metrics. SmiSelf helps expand LLMs' practical applications in biomedicine and is compatible with all SMILES-based generative models. Code is available at https://github.com/wentao228/SmiSelf.

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex - often involving coupled differential equations describing the effect of specific deformation modes - their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. We define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

Recent advances in LLM agents have largely built on reasoning backbones like ReAct, which interleave thought and action in complex environments. However, ReAct often produces ungrounded or incoherent reasoning steps, leading to misalignment between the agent's actual state and goal. Our analysis finds that this stems from ReAct's inability to maintain consistent internal beliefs and goal alignment, causing compounding errors and hallucinations. To address this, we introduce ReflAct, a novel backbone that shifts reasoning from merely planning next actions to continuously reflecting on the agent's state relative to its goal. By explicitly grounding decisions in states and enforcing ongoing goal alignment, ReflAct dramatically improves strategic reliability. This design delivers substantial empirical gains: ReflAct surpasses ReAct by 27.7% on average, achieving a 93.3% success rate in ALFWorld. Notably, ReflAct even outperforms ReAct with added enhancement modules (e.g., Reflexion, WKM), showing that strengthening the core reasoning backbone is key to reliable agent performance.

Computational representations have become crucial in unlocking the recent growth of machine learning algorithms for chemistry. Initially hand-designed, machine learning has shown that meaningful representations can be learnt from data. Chemical datasets are limited and so the representations learnt from data are generic, being trained on broad datasets which contain shallow information on many different molecule types. For example, generic fingerprints lack physical context specific to solvents. However, the use of harmful solvents is a leading climate-related issue in the chemical industry, and there is a surge of interest in green solvent replacement. To empower this research, we propose a new solvent representation scheme by developing Solvent Data Driven Embeddings (SoDaDE). SoDaDE uses a small transformer model and solvent property dataset to create a fingerprint for solvents. To showcase their effectiveness, we use SoDaDE to predict yields on a recently published dataset, outperforming previous representations. We demonstrate through this paper that data-driven fingerprints can be made with small datasets and set-up a workflow that can be explored for other applications.

ABSTRACT Building compliance checking (BCC) is a critical process for ensuring that constructed facilities meet regulatory standards. A core component of BCC is the accurate enumeration of facility types and their spatial distribution. Despite its importance, this problem has been largely overlooked in the literature, posing a significant challenge for BCC and leaving a critical gap in existing workflows. Performing this task manually is time-consuming and labor-intensive. Recent advances in large language models (LLMs) offer new opportunities to enhance automation by combining visual recognition with reasoning capabilities. In this paper, we introduce a new task for BCC: automated facility enumeration, which involves validating the quantity of each facility type against statutory requirements. To address it, we propose a novel method that integrates door detection with LLM-based reasoning. We are the first to apply LLMs to this task and further enhance their performance through a Chain-of-Thought (CoT) pipeline. Experiments on both real-world and synthetic floor plan data demonstrate the effectiveness and robustness of our method. PRACTICAL APPLICATIONS This work demonstrates the potential of LLMs to achieve accurate and generalizable automated facility enumeration.