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mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules

arXiv.org Artificial Intelligence

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs propose can often be challenging to make, and are almost never compatible with automated synthesis approaches. To better enable the discovery of functional small molecules, LLMs need to learn a new molecular language that is more effective in predicting properties and inherently synced with automated synthesis technology. Current molecule LLMs are limited by representing molecules based on atoms. In this paper, we argue that just like tokenizing texts into meaning-bearing (sub-)word tokens instead of characters, molecules should be tokenized at the level of functional building blocks, i.e., parts of molecules that bring unique functions and serve as effective building blocks for real-world automated laboratory synthesis. This motivates us to propose mCLM, a modular Chemical-Language Model that comprises a bilingual language model that understands both natural language descriptions of functions and molecular blocks. mCLM front-loads synthesizability considerations while improving the predicted functions of molecules in a principled manner. mCLM, with only 3B parameters, achieves improvements in synthetic accessibility relative to 7 other leading generative AI methods including GPT-5. When tested on 122 out-of-distribution medicines using only building blocks/tokens that are compatible with automated modular synthesis, mCLM outperforms all baselines in property scores and synthetic accessibility. mCLM can also reason on multiple functions and iteratively self-improve to rescue drug candidates that failed late in clinical trials ("fallen angels").


Beyond Ethics: How Inclusive Innovation Drives Economic Returns in Medical AI

arXiv.org Artificial Intelligence

While ethical arguments for fairness in healthcare AI are well-established, the economic and strategic value of inclusive design remains underexplored. This perspective introduces the ``inclusive innovation dividend'' -- the counterintuitive principle that solutions engineered for diverse, constrained use cases generate superior economic returns in broader markets. Drawing from assistive technologies that evolved into billion-dollar mainstream industries, we demonstrate how inclusive healthcare AI development creates business value beyond compliance requirements. We identify four mechanisms through which inclusive innovation drives returns: (1) market expansion via geographic scalability and trust acceleration; (2) risk mitigation through reduced remediation costs and litigation exposure; (3) performance dividends from superior generalization and reduced technical debt, and (4) competitive advantages in talent acquisition and clinical adoption. We present the Healthcare AI Inclusive Innovation Framework (HAIIF), a practical scoring system that enables organizations to evaluate AI investments based on their potential to capture these benefits. HAIIF provides structured guidance for resource allocation, transforming fairness and inclusivity from regulatory checkboxes into sources of strategic differentiation. Our findings suggest that organizations investing incrementally in inclusive design can achieve expanded market reach and sustained competitive advantages, while those treating these considerations as overhead face compounding disadvantages as network effects and data advantages accrue to early movers.





UniToxSupplementaryMaterials

Neural Information Processing Systems

Datasheet Dataset URL Responsibility and statement of license Hosting/maintenance plan Data format Structured metadata UniTox Datasheet Motivation For what purpose was the dataset created? UniTox was created as a unified toxicity dataset across eight types of drug toxicities (cardiotoxicity, liver toxicity, renal toxicity, pulmonary toxicity, hematological toxicity, dermatological toxicity, ototoxicity, and infertility). We generated information across all toxicities for the same set of 2,418 drugs with the same methodology of applying LLMs. For each drug, for each toxicity, we provide an LLM-generated summary of the relevant portions of the drug label, as well as ternary (No/Less/Most) predictions and binary (No/Yes) predictions for that toxicity. Who created the dataset (e.g., which team, research group) and on behalf of which entity (e.g., company, institution, organization)?





Navigating the EU AI Act: Foreseeable Challenges in Qualifying Deep Learning-Based Automated Inspections of Class III Medical Devices

arXiv.org Artificial Intelligence

As deep learning (DL) technologies advance, their application in automated visual inspection for Class III medical devices offers significant potential to enhance quality assurance and reduce human error. However, the adoption of such AI-based systems introduces new regulatory complexities-particularly under the EU Artificial Intelligence (AI) Act, which imposes high-risk system obligations that differ in scope and depth from established regulatory frameworks such as the Medical Device Regulation (MDR) and the U.S. FDA Quality System Regulation (QSR). This paper presents a high-level technical assessment of the foreseeable challenges that manufacturers are likely to encounter when qualifying DL-based automated inspections -- specifically static models -- within the existing medical device compliance landscape. It examines divergences in risk management principles, dataset governance, model validation, explainability requirements, and post-deployment monitoring obligations. The discussion also explores potential implementation strategies and highlights areas of uncertainty, including data retention burdens, global compliance implications, and the practical difficulties of achieving statistical significance in validation with limited defect data. Disclaimer: This paper presents a technical perspective and does not constitute legal or regulatory advice.