Building AI models that understand chemical principles
Connor Coley works at the interface of chemistry and machine learning, to discover and design new drug compounds.
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Related papers
Time for AI (Ethics) Maturity Model Is Now
There appears to be a common agreement that ethical concerns are of high importance when it comes to systems equipped with some sort of Artificial Intelligence (AI). Demands for ethical AI are declared from all directions. As a response, in recent years, public bodies, governments, and universities have rushed in to provide a set of principles to be considered when AI based systems are designed and used. We have learned, however, that high-level principles do not turn easily into actionable advice for practitioners. Hence, also companies are publishing their own ethical guidelines to guide their AI development. This paper argues that AI software is still software and needs to be approached from the software development perspective. The software engineering paradigm has introduced maturity model thinking, which provides a roadmap for companies to improve their performance from the selected viewpoints known as the key capabilities. We want to voice out a call for action for the development of a maturity model for AI software. We wish to discuss whether the focus should be on AI ethics or, more broadly, the quality of an AI system, called a maturity model for the development of AI systems.
Anomaly detection in smart power grids with graph-regularized MS-SVDD: a multimodal subspace learning approach
Anomaly detection in smart power grids is a critical challenge due to the complexity, heterogeneity, and dynamic nature of sensor data streams. Existing one-class classification methods, particularly Subspace Support Vector Data Description (SVDD), have been extended to multimodal scenarios but often fail to fully exploit the structural dependencies across modalities, limiting their robustness in real-world applications. In this paper, we address this gap by proposing a generalized Multimodal Subspace Support Vector Data Description (MS-SVDD) model with graph-embedded regularization. The method projects data from multiple modalities into a shared low-dimensional subspace while preserving modality-specific structure through Laplacian regularizers. Our approach is evaluated on a three-modality dataset derived from smart grid event time series, using a dedicated preprocessing pipeline for constructing one-class classification training samples. The results demonstrate that our graph-embedded MS-SVDD improves robustness of event detection compared to conventional approaches, highlighting the potential of integrating graph priors with multimodal subspace learning for advancing anomaly detection in critical infrastructure. More broadly, this work contributes to the wider field of AI by illustrating how relational and structural information can be systematically embedded into one-class models, enabling robust learning under complex, high-dimensional, and multimodal conditions.
“Failures” to be celebrated: an analysis of major pivots of software startups
In the context of software startups, project failure is embraced actively and considered crucial to obtain validated learning that can lead to pivots. A pivot is the strategic change of a business concept, product or the different elements of a business model. A better understanding is needed on different types of pivots and different factors that lead to failures and trigger pivots, for software entrepreneurial teams to make better decisions under chaotic and unpredictable environment. Due to the nascent nature of the topic, the existing research and knowledge on the pivots of software startups are very limited. In this study, we aimed at identifying the major types of pivots that software startups make during their startup processes, and highlighting the factors that fail software projects and trigger pivots. To achieve this, we conducted a case survey study based on the secondary data of the major pivots happened in 49 software startups. 10 pivot types and 14 triggering factors were identified. The findings show that customer need pivot is the most common among all pivot types. Together with customer segment pivot, they are common market related pivots. The major product related pivots are zoom-in and technology pivots. Several new pivot types were identified, including market zoom-in, complete and side project pivots. Our study also demonstrates that negative customer reaction and flawed business model are the most common factors that trigger pivots in software startups. Our study extends the research knowledge on software startup pivot types and pivot triggering factors. Meanwhile it provides practical knowledge to software startups, which they can utilize to guide their effective decisions on pivoting.
What Influences the Speed of Prototyping? An Empirical Investigation of Twenty Software Startups
It is essential for startups to quickly experiment business ideas by building tangible prototypes and collecting user feedback on them. As prototyping is an inevitable part of learning for early stage software startups, how fast startups can learn depends on how fast they can prototype. Despite of the importance, there is a lack of research about prototyping in software startups. In this study, we aimed at understanding what are factors influencing different types of prototyping activities. We conducted a multiple case study on twenty European software startups. The results are two folds; firstly we propose a prototype-centric learning model in early stage software startups. Secondly, we identify factors occur as barriers but also facilitators for prototyping in early stage software startups. The factors are grouped into (1) artifacts, (2) team competence, (3) collaboration, (4) customer and (5) process dimensions. To speed up a startup’s progress at the early stage, it is important to incorporate the learning objective into a well-defined collaborative approach of prototyping.