Generative emulators of protein dynamics produce plausible trajectories at a fraction of the cost of molecular dynamics, but they inherit their training distribution and tend to revisit known states rather than reach rare ones under long-horizon extrapolation. Inspired by classical enhanced sampling, we introduce an implicit, history-dependent bias in the generative space of a pretrained emulator. Specifically, a history-aware score estimator augments the frozen emulator with a distance-weighted bias that steers reverse-time sampling away from previously generated structures, regularized by an environment-support term. To preserve structural validity at long horizons, a score-based refinement step re-projects drifted samples onto the data manifold using the frozen emulator. Our experiments demonstrate that the method (i) raises diversity by $35\%$ on DynamicPDB-80; (ii) on $12$ zero-shot Fast-Folding proteins, the learned bias alone reaches the unbiased emulator's coverage up to ${\sim}15\times$ faster, and pairing it with refinement reaches the coverage up to ${\sim}37\times$ faster while covering ${\sim}3\times$ as many low-energy states. Code will be released soon.
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 sequenc...
Esmeralda S. Whitammer, Moksh Jain, Emmanuel Bengio et al.· Neural Information Processin...· 302 citations· ⚡60
GAOKAO-Bench is introduced, an intuitive benchmark that employs questions from the Chinese GAOKAO examination as test samples, including both subjective and objective questions that contribute a robust evaluation benchmark for future large language models and offers valuable insights into the advantages and limitations...
Xiaotian Zhang, Chun-yan Li, Yi Zong et al.· arXiv.org· 216 citations· ⚡17
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.
Professor Sherry Turkle’s new book, “Artificial Intimacy,” offers a withering critique of chatbots and the antisocial dynamics she believes they encourage.
