Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence. However, conventional expert-dependent spectral interpretation encounters substantial hurdles, including susceptibility to human bias and error, dependence on limited specialized expertise, and variability across interpreters. To address these challenges, we propose SpecXMaster, an intelligent framework leveraging Agentic Reinforcement Learning (RL) for NMR molecular spectral interpretation. SpecXMaster enables automated extraction of multiplicity information from both 1H and 13C spectra directly from raw FID (free induction decay) data. This end-to-end pipeline enables fully automated interpretation of NMR spectra into chemical structures. It demonstrates superior performance across multiple public NMR interpretation benchmarks and has been refined through iterative evaluations by professional chemical spectroscopists. We believe that SpecXMaster, as a novel methodological paradigm for spectral interpretation, will have a profound impact on the organic chemistry community.
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
The possibility of inferring high-dimensional data inference in a model that consists of a prior and an auxiliary differentiable constraint given some additional information is considered, thereby allowing a range of potential applications in adapting models to new domains and tasks.
Alexandros Graikos, Esmeralda S. Whitammer, N. Jojic et al.· Neural Information Processin...· 316 citations· ⚡15
It is proved that any global minimizer of the trajectory balance objective can define a policy that samples exactly from the target distribution, and empirically demonstrate the benefits of the trajectories balance objective for GFlowNet convergence, diversity of generated samples, and robustness to long action sequences and large action spaces.
Esmeralda S. Whitammer, Moksh Jain, Emmanuel Bengio et al.· Neural Information Processin...· 302 citations· ⚡60
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 work investigates the possibilities of using LLMs in a resume screening setting via a document retrieval framework that simulates job candidate selection and finds that the MTEs are biased, significantly favoring White-associated names in 85% of cases and female-associated names in only 11.1% of cases.
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
A weeklong summer workshop brought higher education faculty to campus to explore how AI and machine learning materials can be adapted for their classrooms.
