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Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…
Generative AI models are increasingly being integrated into human task workflows, enabling the production of expressive content across a wide range of contexts. Unlike traditional human-AI design methods, the new approach to designing…
Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…
Many environmental remediation and energy applications (conversion and storage) for sustainability need design and development of green novel materials. Discovery processes of such novel materials are time taking and cumbersome due to large…
Studies of Generative AI (GenAI)-assisted creative workflows have focused on individuals overcoming challenges of prompting to produce what they envisioned. When designers work in teams, how do collaboration and prompting influence each…
Machine learning has emerged as a powerful tool for scientific discovery, enabling researchers to extract meaningful insights from complex datasets. For instance, it has facilitated the identification of disease-predictive genes from gene…
As the capabilities of artificial intelligence (AI) continue to expand rapidly, Human-AI (HAI) Collaboration, combining human intellect and AI systems, has become pivotal for advancing problem-solving and decision-making processes. The…
The prevailing model for disseminating scientific knowledge relies on individual publications dispersed across numerous journals and archives. This legacy system is ill suited to the recent exponential proliferation of publications,…
The recent surge in Generative Artificial Intelligence (AI) has introduced exciting possibilities for computational chemistry. Generative AI methods have made significant progress in sampling molecular structures across chemical species,…
The "AI Scientist" paradigm is transforming scientific research by automating key stages of the research process, from idea generation to scholarly writing. This shift is expected to accelerate discovery and expand the scope of scientific…
Drug discovery is a complex process that involves sequentially screening and examining a vast array of molecules to identify those with the target properties. This process, also referred to as sequential experimentation, faces challenges…
Data-driven artificial intelligence models fed with published scientific findings have been used to create powerful prediction engines for scientific and technological advance, such as the discovery of novel materials with desired…
Propelled by their remarkable capabilities to generate novel and engaging content, Generative Artificial Intelligence (GenAI) technologies are disrupting traditional workflows in many industries. While prior research has examined GenAI from…
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…
Artificial intelligence (AI) has been increasingly applied in scientific activities for decades; however, it is still far from an insightful and trustworthy collaborator in the scientific process. Most existing AI methods are either too…
The increasing availability of large-scale datasets has fueled rapid progress across many scientific fields, creating unprecedented opportunities for research and discovery while posing significant analytical challenges. Recent advances in…
The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine…
Collaborative AI systems aim at working together with humans in a shared space to achieve a common goal. This setting imposes potentially hazardous circumstances due to contacts that could harm human beings. Thus, building such systems with…
Generative AI models, including large language models and multimodal models that include text and other media, are on the cusp of transforming many aspects of modern life, including entertainment, education, civic life, the arts, and a…
Scientific research is being reshaped by AI systems that move beyond isolated assistance toward longer-horizon workflows spanning literature grounding, hypothesis generation, experimentation, validation, reporting, and revision. This shift…