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Molecular design involves an enormous and irregular search space, where traditional optimizers such as Bayesian optimization, genetic algorithms, and generative models struggle to leverage expert knowledge or handle complex feedback.…

Artificial Intelligence (AI) models increasingly drive high-stakes consumer interactions, yet their decision logic often remains opaque. Prevailing explainable AI techniques rely on post hoc numerical feature attributions, which fail to…

There is a significant potential for coding skills to transition fully to natural language in the future. In this context, large language models (LLMs) have shown impressive natural language processing abilities to generate sophisticated…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

The potential of large language models (LLMs) as decision support tools is increasingly being explored in fields such as business, engineering, and medicine, which often face challenging tasks of decision-making under uncertainty. In this…

Natural lifeforms specialise to their environmental niches across many levels; from low-level features such as DNA and proteins, through to higher-level artefacts including eyes, limbs, and overarching body plans. We propose Multi-Level…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

Large Language Models (LLMs) have emerged with many intellectual capacities. While numerous benchmarks assess their intelligence, limited attention has been given to their ability to explore--an essential capacity for discovering new…

Large language models (LLMs) are incredible and versatile tools for text-based tasks that have enabled countless, previously unimaginable, applications. Retrieval models, in contrast, have not yet seen such capable general-purpose models…

Formal verification via theorem proving enables the expressive specification and rigorous proof of software correctness, but it is difficult to scale due to the significant manual effort and expertise required. While Large Language Models…

Ontology Matching (OM) is a cornerstone task of semantic interoperability, yet existing systems often rely on handcrafted rules or specialized models with limited adaptability. We present KROMA, a novel OM framework that harnesses Large…

Deep reinforcement learning has achieved impressive success in control tasks. However, its policies, represented as opaque neural networks, are often difficult for humans to understand, verify, and debug, which undermines trust and hinders…

Recovering the structure of causal graphical models from observational data is an essential yet challenging task for causal discovery in scientific scenarios. Domain-specific causal discovery usually relies on expert validation or prior…

The intricate relationship between genetic variation and human diseases has been a focal point of medical research, evidenced by the identification of risk genes regarding specific diseases. The advent of advanced genome sequencing…

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and…

Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration…

Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…