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Generative models for molecules have shown considerable promise for use in computational chemistry, but remain difficult to use for non-experts. For this reason, we introduce open-source infrastructure for easily building generative…
The advances and availability of technologies involving Generative Artificial Intelligence (AI) are evolving clearly and explicitly, driving immediate changes in various work activities. Software Engineering (SE) is no exception and stands…
The rise of generative artificial intelligence (AI) has facilitated automated product design but often neglects valuable consumer preference data within companies' internal datasets. Additionally, external sources such as social media and…
Synthesizability in small molecule generative design remains a bottleneck. Existing works that do consider synthesizability can output predicted synthesis routes for generated molecules. However, there has been minimal attention in…
Generative Artificial Intelligence (AI) has shown tremendous prospects in all aspects of technology, including design. However, due to its heavy demand on resources, it is usually trained on large computing infrastructure and often made…
Generative modeling has become a central paradigm in protein research, extending machine learning beyond structure prediction toward sequence design, backbone generation, inverse folding, and biomolecular interaction modeling. However, the…
Generative design is an increasingly important tool in the industrial world. It allows the designers and engineers to easily explore vast ranges of design options, providing a cheaper and faster alternative to the trial and failure…
The attempt to utilize machine learning in PCG has been made in the past. In this survey paper, we investigate how generative artificial intelligence (AI), which saw a significant increase in interest in the mid-2010s, is being used for…
AI models excel at creating content, but typically render it with static, predefined interfaces. Specifically, the output of LLMs is often a markdown "wall of text". Generative UI is a long standing promise, where the model generates not…
Generative Artificial Intelligence (AI) is a cutting-edge technology capable of producing text, images, and various media content leveraging generative models and user prompts. Between 2022 and 2023, generative AI surged in popularity with…
Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…
Unlike static and rigid user interfaces, generative and malleable user interfaces offer the potential to respond to diverse users' goals and tasks. However, current approaches primarily rely on generating code, making it difficult for…
Engineering new molecules with desirable functions and properties has the potential to extend our ability to engineer proteins beyond what nature has so far evolved. Advances in the so-called "de novo" design problem have recently been…
Generative AI (GenAI) has demonstrated remarkable capabilities in code generation, and its integration into complex product modeling and simulation code generation can significantly enhance the efficiency of the system design phase in…
Generative AI technologies are growing in power, utility, and use. As generative technologies are being incorporated into mainstream applications, there is a need for guidance on how to design those applications to foster productive and…
Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…
What does it mean for a generative AI model to be explainable? The emergent discipline of explainable AI (XAI) has made great strides in helping people understand discriminative models. Less attention has been paid to generative models that…
Generative AI applications present unique design challenges. As generative AI technologies are increasingly being incorporated into mainstream applications, there is an urgent need for guidance on how to design user experiences that foster…
Generative models are now capable of producing natural language text that is, in some cases, comparable in quality to the text produced by people. In the computing education context, these models are being used to generate code, code…
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,…