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Publications
Towards equilibrium molecular conformation generation with GFlowNets
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this pa… (see more)per we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann distribution, as determined by the molecule's energy. The proposed approach can be used in combination with energy estimation methods of different fidelity and discovers a diverse set of low-energy conformations for highly flexible drug-like molecules. We demonstrate that GFlowNet can reproduce molecular potential energy surfaces by sampling proportionally to the Boltzmann distribution.
Artificial Intelligence (AI) is progressing rapidly, and companies are shifting their focus to developing generalist AI systems that can aut… (see more)onomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI's impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI, there is a lack of consensus about how exactly such risks arise, and how to manage them. Society's response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness, and barely address autonomous systems. In this short consensus paper, we describe extreme risks from upcoming, advanced AI systems. Drawing on lessons learned from other safety-critical technologies, we then outline a comprehensive plan combining technical research and development with proactive, adaptive governance mechanisms for a more commensurate preparation.
Structure-based protein design has attracted increasing interest, with numerous methods being introduced in recent years.
However, a univers… (see more)ally accepted method for evaluation has not been established, since the wet-lab validation can be overly time-consuming for the development of new algorithms, and the
Problem definition: In this paper, we study a predisaster relief network design problem with uncertain demands. The aim is to determine the … (see more)prepositioning and reallocation of relief supplies. Motivated by the call of the International Federation of Red Cross and Red Crescent Societies (IFRC) to leave no one behind, we consider three important practical aspects of humanitarian operations: shortages, equity, and uncertainty. Methodology/results: We first employ a form of robust satisficing measure, which we call the shortage severity measure, to evaluate the severity of the shortage caused by uncertain demand in a context with limited distribution information. Because shortages often raise concerns about equity, we then formulate a mixed-integer lexicographic optimization problem with nonconvex objectives and design a new branch-and-bound algorithm to identify the exact solution. We also propose two approaches for identifying optimal postdisaster adaptable resource reallocation: an exact approach and a conservative approximation that is more computationally efficient. Our case study considers the 2010 Yushu earthquake, which occurred in northwestern China, and demonstrates the value of our methodology in mitigating geographical inequities and reducing shortages. Managerial implications: In our case study, we show that (i) incorporating equity in both predisaster deployment and postdisaster reallocation can produce substantially more equitable shortage prevention strategies while sacrificing only a reasonable amount of total shortage; (ii) increasing donations/budgets may not necessarily alleviate the shortage suffered by the most vulnerable individuals if equity is not fully considered; and (iii) exploiting disaster magnitude information when quantifying uncertainty can help alleviate geographical inequities caused by uncertain relief demands. Funding: This work was supported by the Natural Sciences and Engineering Research Council of Canada [Grant RGPIN-2016-05208], the National Natural Science Foundation of China [Grants 71971154, 72010107004, 72091214, and 72122015], and the Canada Research Chairs [Grant CRC-2018-00105]. Supplemental Material: The online appendices are available at https://doi.org/10.1287/msom.2023.1230 .
2023-10-22
Manufacturing & Service Operations Management (published)
Background Reduced expression or impaired signalling of tropomyosin receptor kinases (Trk receptors) are found in a vast spectrum of CNS dis… (see more)orders. [^18F]TRACK is the first PET radioligand for TrkB/C with proven in vivo brain penetration and on-target specific signal. Here we report dosimetry data for [^18F]TRACK in healthy humans. 6 healthy participants (age 22–61 y, 3 female) were scanned on a General Electric Discovery PET/CT 690 scanner. [^18F]TRACK was synthesized with high molar activities (A_m = 250 ± 75 GBq/µmol), and a dynamic series of 12 whole-body scans were acquired after injection of 129 to 147 MBq of the tracer. Images were reconstructed with standard corrections using the manufacturer’s OSEM algorithm. Tracer concentration time-activity curves (TACs) were obtained using CT-derived volumes-of-interest. Organ-specific doses and the total effective dose were estimated using the Committee on Medical Internal Radiation Dose equation for adults and tabulated Source tissue values (S values). Results Average organ absorbed dose was highest for liver and gall bladder with 6.1E−2 (± 1.06E−2) mGy/MBq and 4.6 (± 1.18E−2) mGy/MBq, respectively. Total detriment weighted effective dose E_DW was 1.63E−2 ± 1.68E−3 mSv/MBq. Organ-specific TACs indicated predominantly hepatic tracer elimination. Conclusion Total and organ-specific effective doses for [^18F]TRACK are low and the dosimetry profile is similar to other ^18F-labelled radio tracers currently used in clinical settings.
Membership inference attacks (MIA) can reveal whether a particular data point was part of the training dataset, potentially exposing sensiti… (see more)ve information about individuals. This article provides theoretical guarantees by exploring the fundamental statistical limitations associated with MIAs on machine learning models. More precisely, we first derive the statistical quantity that governs the effectiveness and success of such attacks. We then deduce that in a very general regression setting with overfitting algorithms, attacks may have a high probability of success. Finally, we investigate several situations for which we provide bounds on this quantity of interest. Our results enable us to deduce the accuracy of potential attacks based on the number of samples and other structural parameters of learning models. In certain instances, these parameters can be directly estimated from the dataset.