Reinforcement learning (RL) is a promising strategy for identifying optimal solutions in vast search spaces. We have developed a framework in which the design of organic photoredox catalysts (OPCs) is deliberately formulated as a fragment-based puzzle that is well suited to RL. In this framework, an RL agent sequentially selects and orders molecular fragments and attempts to identify fragment combinations that afford high rewards, as calculated based on the similarity between the properties of the generated molecules and those of 4CzIPN, a well-known OPC. In addition to the rediscovery of a previously reported high-performance OPC, experimental validation of the proposed candidates revealed a TADF emitter with redox potentials similar to those of 4CzIPN, as well as an OPC with superior catalytic activity in several photoreactions.
The results indicate that software engineering work practices are chosen opportunistically, adapted and configured to provide value under the constrains imposed by the startup context.
Nicolò Paternoster, Carmine Giardino, M. Unterkalmsteiner et al.· Information and Software Tec...· 394 citations· ⚡54
This state-of-practice investigation was performed using a literature review followed by a multiple-case study approach and presents how inconsistency between managerial strategies and execution can lead to failure by means of a behavioral framework.
Carmine Giardino, Xiaofeng Wang, P. Abrahamsson· International Conference on...· 175 citations· ⚡19
This study conducts a case survey study based on the secondary data of the major pivots happened in 49 software startups, and demonstrates that customer need pivot is the most common among all pivot types.
Sohaib Shahid Bajwa, Xiaofeng Wang, Anh Nguyen-Duc et al.· Empirical Software Engineeri...· 127 citations· ⚡15
It is found that roles of MVPs in startups were not fully aware by entrepreneurs, and entrepreneurs should consider a systematic approach to fully explore the value of MVP, as a multiple facet product (MFP).
Anh Nguyen-Duc, P. Abrahamsson· International Conference on...· 93 citations· ⚡9
It is found that what perceived as biggest challenges by software startups do vary across different life cycle stages, even though its significance decreases when the learning focuses of the startups move from problem to solution and their products mature.
Xiaofeng Wang, Henry Edison, Sohaib Shahid Bajwa et al.· International Conference on...· 62 citations· ⚡6
A comprehensive overview of how enhanced sampling methods are reshaping the field, with a particular focus on the data-driven construction of collective variables, is provided.
Kai Zhu, Enrico Trizio, Jintu Zhang et al.· Chemical Reviews· 58 citations
Assistant Professor Benjamin Lindquist studies how engineers deliberately injected randomness into early AI, giving rise to deep-learning models that sometimes hallucinate.
