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A data-driven generative strategy to avoid reward hacking in multi-objective molecular design

Molecular design using data-driven generative models has emerged as a promising technology, impacting various fields such as drug discovery and the development of functional materials. However, this approach is often susceptible to optimization failure due to reward hacking, where prediction models fail to extrapolate, i.e., fail to accurately predict properties for designed molecules that considerably deviate from the training data. While methods for estimating prediction reliability, such as the applicability domain (AD), have been used for mitigating reward hacking, multi-objective optimization makes it challenging. The difficulty arises from the need to determine in advance whether the multiple ADs with some reliability levels overlap in chemical space, and to appropriately adjust the reliability levels for each property prediction. Herein, we propose a reliable design framework to perform multi-objective optimization using generative models while preventing reward hacking. To demonstrate the effectiveness of the proposed framework, we designed candidates for anticancer drugs as a typical example of multi-objective optimization. We successfully designed molecules with high predicted values and reliabilities, including an approved drug. In addition, the reliability levels can be automatically adjusted according to the property prioritization specified by the user without any detailed settings.

Trust in scientists and their role in society across 68 countries

Science is crucial for evidence-based decision-making. Public trust in scientists can help decision makers act on the basis of the best available evidence, especially during crises. However, in recent years the epistemic authority of science has been challenged, causing concerns about low public trust in scientists. We interrogated these concerns with a preregistered 68-country survey of 71,922 respondents and found that in most countries, most people trust scientists and agree that scientists should engage more in society and policymaking. We found variations between and within countries, which we explain with individual- and country-level variables, including political orientation. While there is no widespread lack of trust in scientists, we cannot discount the concern that lack of trust in scientists by even a small minority may affect considerations of scientific evidence in policymaking. These findings have implications for scientists and policymakers seeking to maintain and increase trust in scientists.

Management practices and manufacturing firm responses to a randomized energy audit

Increasing the efficiency of industrial energy use is widely considered important for mitigating climate change. We randomize assignment of an energy audit intervention aimed at improving energy efficiency and reducing energy expenditures of small- and medium-sized metal processing firms in Shandong Province, China, and examine impacts on energy outcomes and interactions with firms’ management practices. We find that the intervention reduced firms’ unit cost of electricity by 8% on average. Firms with more developed structured management practices showed higher rates of recommendation adoption. However, the post-intervention electricity unit cost reduction is larger in firms with less developed practices, primarily driven by a single recommendation that corrected managers’ inaccurate reporting of transformer usage at baseline, lowering their electricity costs. By closing management-associated gaps in awareness of energy expenditures, energy audit programmes may reduce a firm’s unit cost of energy but have an ambiguous impact on energy use and climate change.

Bank lending and environmental quality in Gulf Cooperation Council countries

To achieve economies with net-zero carbon emissions, it is essential to develop a robust green financial intermediary channel. This study seeks empirical evidence on how domestic bank lending to sovereign and private sectors in Gulf Cooperation Council (GCC) countries impacts carbon dioxide and greenhouse gas emissions. We employ PMG-ARDL model to panel data comprising six countries in GCC over twenty years for carbon dioxide emissions and nineteen years for greenhouse gas emissions. Our findings reveal a long-term positive impact of both bank lending variables on carbon dioxide and greenhouse gas emissions. In addition, lending to the government shows a negative short-term effect on greenhouse gas emissions. The cross-country results demonstrate the presence of a long-run effect of explanatory variables on both types of emissions, except for greenhouse gas in Saudi Arabia. The sort-term impact of the explanatory variables on carbon dioxide and greenhouse gas emissions is quite diverse. Not only do these effects differ across countries, but some variables have opposing effects on the two types of emissions within a single country. The findings of this study present a new perspective for GCC economies: neglecting total greenhouse gas emissions and concentrating solely on carbon dioxide emissions means missing critical information for devising effective strategies to combat threats of environmental degradation and achieve net-zero goals.

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