Optimizing absorption, distribution, metabolism, and excretion (ADME) is an important part of small molecule drug discovery. Many machine learning models have been built to predict ADME properties to facilitate this optimization process, but explaining model predictions is challenging. We propose a new graph neural network architecture with built-in meaningful per-atom attributions. Our model MolLedger outputs predictions that are the sum of per-atom scores. MolLedger's additive framework obtains exact interpretability at no cost to performance because the global context vector gives the additive head enough context to produce good per-atom scores. Furthermore, MolLedger produces attributions that are more faithful to chemical properties than other interpretability methods because the auxiliary loss in MolLedger anchors the atom scores to chemical properties. Our case studies comparing interpretations from multiple methods on molecular pairs reveal that MolLedger is much better at producing sensible explanations for predicted property changes.
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
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Microsoft Research Blog· microsoft.comJul 13, 2026
Cryptographic code supports vital protections in modern computing systems. Learn how a new method helps verify code as developers write it while preserving speed and adaptability as it gets implemented and evolves. The post Verifying Rust cryptography in SymCrypt, from standards to code appeared first on Microsoft Research.
