Related papers: ChemAlgebra: Algebraic Reasoning on Chemical React…

Principles of analogical reasoning have recently been applied in the context of machine learning, for example to develop new methods for classification and preference learning. In this paper, we argue that, while analogical reasoning is…

Reward models play a critical role in guiding large language models toward outputs that align with human expectations. However, an open challenge remains in effectively utilizing test-time compute to enhance reward model performance. In…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such…

Chemical multisensor devices need calibration algorithms to estimate gas concentrations. Their possible adoption as indicative air quality measurements devices poses new challenges due to the need to operate in continuous monitoring modes…

Recent generations of language models have introduced Large Reasoning Models (LRMs) that generate detailed thinking processes before providing answers. While these models demonstrate improved performance on reasoning benchmarks, their…

Inductive reasoning is an essential capability for large language models (LLMs) to achieve higher intelligence, which requires the model to generalize rules from observed facts and then apply them to unseen examples. We present MIRAGE, a…

A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…

Question-answering datasets require a broad set of reasoning skills. We show how to use question decompositions to teach language models these broad reasoning skills in a robust fashion. Specifically, we use widely available QDMR…

Solving for detailed chemical kinetics remains one of the major bottlenecks for computational fluid dynamics simulations of reacting flows using a finite-rate-chemistry approach. This has motivated the use of fully connected artificial…

Large Language Models (LLMs) have demonstrated strong performance across a wide range of tasks, yet they still struggle with complex mathematical reasoning, a challenge fundamentally rooted in deep structural dependencies. To address this…

Efforts toward a comprehensive description of behavior have indeed facilitated the development of representation-based approaches that utilize deep learning to capture behavioral information. As behavior complexity increases, the expressive…

Reasoning is central to human intelligence, enabling structured problem-solving across diverse tasks. Recent advances in large language models (LLMs) have greatly enhanced their reasoning abilities in arithmetic, commonsense, and symbolic…

Large Language Models (LLMs) have demonstrated outstanding performance in mathematical reasoning capabilities. However, we argue that current large-scale reasoning models primarily rely on scaling up training datasets with diverse…

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling…

How far are Large Language Models (LLMs) in performing deep relational reasoning? In this paper, we evaluate and compare the reasoning capabilities of three cutting-edge LLMs, namely, DeepSeek-R1, DeepSeek-V3 and GPT-4o, through a suite of…

We propose a benchmark to assess the capability of large language models to reason with conventional metaphors. Our benchmark combines the previously isolated topics of metaphor detection and commonsense reasoning into a single task that…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

Transformer-based language models excel at both recall (retrieving memorized facts) and reasoning (performing multi-step inference), but whether these abilities rely on distinct internal mechanisms remains unclear. Distinguishing recall…