Miracle-dz/UniFAR-FTUs huggingface dataset:
MUBen: Benchmarking the Uncertainty of Pre-Trained Models for Molecular Property Prediction

Large Transformer models pre-trained on massive unlabeled molecular data have shown great success in predicting molecular properties. However, these models can be prone to overﬁtting during ﬁne-tuning, resulting in over-conﬁdent predictions on test data that fall outside of the training distribution. To address this issue, uncertainty quantiﬁcation (UQ) methods can be used to improve the models’ calibration of predictions. Although many UQ approaches exist, not all of them lead to improved performance. While some studies have used UQ to improve molecular pre-trained models, the process of selecting suitable backbone and UQ methods for reliable molecular uncertainty estimation remains underexplored. To address this gap, we present MUBen , which evaluates different combinations of backbone and UQ models to quantify their performance for both property prediction and uncertainty estimation. By ﬁne-tuning various backbone molecular representation models using different molecular descriptors as inputs with UQ methods from different categories, we critically assess the inﬂuence of architectural decisions and training strategies. Our study offers insights for selecting UQ and backbone models, which can facilitate research on uncertainty-critical applications in ﬁelds such as materials science and drug discovery.
Building Environmentally Sustainable Communities: A Framework for Inclusivity

ACKNOWLEDGEMENTS The What Works Collaborative is a foundation-supported research partnership that conducts timely research and analysis to help inform the implementation of an evidence-based housing and urban policy agenda. The collaborative consists of researchers from the Brookings Institution's Jolly of the Office of U.S. Representative Emanuel Cleaver for providing insights into their local efforts to create sustainable and inclusive communities. Special thanks to Shelly Poticha for providing opening remarks at the working group meeting. Kim Burnett provided feedback and guidance on communities across the country that are undertaking sustainable development efforts. We also thank Jason Reece and Samir Gambhir of the Kirwan Institute of Race and Ethnicity, and Karen Chapple at UC Berkeley's College of Environmental Design, for their vital support in helping us develop our methodology and analysis. We are grateful to at the Urban Institute for helping plan the advisory convening and formatting the final version of this report. The views expressed here are those of the authors and do not necessarily reflect the views of those advisors listed above or of the organizations participating in the What Works Collaborative. All errors or omissions are the responsibility of the authors. (b) Potential synergies and tensions between walkability and opportunity at a neighborhood level. (c) Potential synergies and tensions between walkability and inclusivity at a metropolitan level. 28 The U.S. Department of Housing and Urban Development (HUD) has decided to include two key goals in all of its programs: encouraging sustainable communities and enhancing access to opportunity for lower-income people and people of color. This paper examines the relationship between these two goals through a literature review and an original empirical analysis of how these goals interact at the neighborhood and metropolitan area levels. We also offer policy recommendations for HUD. The literature review demonstrates that sustainability means different things to different people. To many, sustainability focuses purely on traditional environmental metrics, such as carbon emissions or water pollution. To others, sustainability must include measures of equity, such as the access of people of color and lower-income people to neighborhoods with good schools and jobs. While sustainability and access to opportunity often reinforce each other, in some cases, they are in tension with each other. To examine the potential synergies and tensions between the two goals, we focus on the narrower view of sustainability, which we call " environmental sustainability, " but we take no normative position as to …
Competing with Free: The Impact of Movie Broadcasts on DVD Sales and Internet Piracy

The creative industries have frequently expressed concern that they can't compete with freely available copies of their content. Competing with free is particularly concerning for movie studios, whose content may be more prone to single-use consumption than other industries such as music. This issue has gained renewed importance recently with the advent of new digital video recording and distribution technologies, and the widespread availability of Internet piracy. We examine competition between "free" and paid video content in two important contexts: the impact of legitimate free distribution in one channel on sales through paid channels, and the impact of illegitimate free distribution in pirated channels on sales through paid channels. We do this by studying the impact of movie broadcasts on DVD demand and the impact of piracy availability at the time of broadcast on DVD demand. Our data include all movies shown on over-the-air and cable television during an eight-month period in 2005-2006. With respect to the impact of movie broadcasts on piracy and sales, we find that movie broadcasts on over-the-air networks result in a significant increase in both DVD sales at Amazon. com and illegal downloads for those movies that are available on BitTorrent at the time of broadcast. With respect to the impact of piracy on sales, we use the television broadcast as an exogenous demand shock and find that the availability of pirated content at the time of broadcast has no effect on post-broadcast DVD sales gains. Together our results suggest that creative artists can use product differentiation and market segmentation strategies to compete with freely available copies of their content. Specifically, the post-broadcast increase in DVD sales suggests that giving away content in one channel can stimulate sales in a paid channel if the free content is sufficiently differentiated from its paid counterpart. Likewise, our finding that the presence of pirated content does not cannibalize sales for the movies in our sample suggests that if free and paid products appeal to separate customer segments, the presence of free products need not harm paid sales.
A Note on Model-Free Reinforcement Learning with the Decision-Estimation Coefficient

We consider the problem of interactive decision making, encompassing structured bandits and reinforcement learning with general function approximation. Recently, Foster et al. (2021) introduced the Decision-Estimation Coeﬃcient, a measure of statistical complexity that lower bounds the optimal regret for interactive decision making, as well as a meta-algorithm, Estimation-to-Decisions, which achieves upper bounds in terms of the same quantity. Estimation-to-Decisions is a reduction , which lifts algorithms for (supervised) online estimation into algorithms for decision making. In this note, we show that by combining Estimation-to-Decisions with a specialized form of optimistic estimation introduced by Zhang (2022), it is possible to obtain guarantees that improve upon those of Foster et al. (2021) by accommodating more lenient notions of estimation error. We use this approach to derive regret bounds for model-free reinforcement learning with value function approximation.
Combined hillslope diffusion and sediment transport simulation applied to landscape dynamics modelling

We present a new numerical approach for simulating geomorphic and stratigraphic processes that combines open‐channel flow with non‐uniform sediment transport law and semi‐empirical diffusive mass wasting. It is designed to facilitate modelling of surface processes across multiple space‐ and time‐scales, and under a variety of environmental and tectonic conditions. The physics of open‐channel flow is primarily based on an adapted Lagrangian formulation of shallow‐water equations. The interaction between flow and surface geology is performed by a non‐uniform total‐load sediment transport law. Additional hillslope processes are simulated using a semi‐empirical method based on a diffusion approach. In the implementation, the resolution of flow dynamics is made on a triangulated grid automatically mapped and adaptively remeshed over a regular orthogonal stratigraphic mesh. These new methods reduce computational time while preserving stability and accuracy of the physical solutions. In order to illustrate the potential of this method for landscape and sedimentary system modelling, we present a set of three generic experiments focusing on assessing the influence of contrasting erodibilities on the evolution of an active bedrock landscape. The modelled ridges morphometrics satisfy established relationships for drainage network geometry and slope distribution, and provide quantitative information on the relative impact of hillslope and channel processes, sediment discharge and alluviation. Our results suggest that contrasting erodibility can stimulate autogenic changes in erosion rate and influence the landscape morphology and preservation. This approach offers new opportunities to investigate joint landscape and sedimentary systems response to external perturbations. The possibility to define and track a large number of materials makes the implementation highly suited to model source‐to‐sink problems where material dispersion is the key question that needs to be addressed, such as natural resources exploration and basin analysis. Copyright © 2014 John Wiley & Sons, Ltd.
A Survey on Label-efficient Deep Segmentation: Bridging the Gap between Weak Supervision and Dense Prediction

—The rapid development of deep learning has made a great progress in segmentation, one of the fundamental tasks of computer vision. However, the current segmentation algorithms mostly rely on the availability of pixel-level annotations, which are often expensive, tedious, and laborious. To alleviate this burden, the past years have witnessed an increasing attention in building label-efﬁcient, deep-learning-based segmentation algorithms. This paper offers a comprehensive review on label-efﬁcient segmentation methods. To this end, we ﬁrst develop a taxonomy to organize these methods according to the supervision provided by different types of weak labels (including no supervision, coarse supervision, incomplete supervision and noisy supervision) and supplemented by the types of segmentation problems (including semantic segmentation, instance segmentation and panoptic segmentation). Next, we summarize the existing label-efﬁcient segmentation methods from a uniﬁed perspective that discusses an important question: how to bridge the gap between weak supervision and dense prediction – the current methods are mostly based on heuristic priors, such as cross-pixel similarity, cross-label constraint, cross-view consistency, cross-image relation, etc . Finally, we share our opinions about the future research directions for label-efﬁcient deep segmentation.
Users' views about the usability of digital libraries

This study examined users’ views about the usability of digital libraries—current and perceived importance. Age, gender, prior experience with the Internet, college status, and digital library proficiency are the independent variables. Users’ current views about the usability of digital libraries and users’ perceived importance of digital library usability are treated as dependent variables. The Digital Library Usability Survey, a Likert-type instrument developed by Koohang, was used. The study's participants were 107 undergraduate students enrolled in an interdisciplinary and cross-functional degree programme at a large state university in the Midwest, USA. The collected data were analysed through statistical procedures. The overall results yielded significant differences for the variables of users’ prior experience with the Internet and users’ proficiency level with the digital library. The univariate results indicated a significant difference on the users’ perceived importance of digital library usability. However, digital library proficiency produced a significant difference on users’ current views about the digital library's usability. These results are discussed. Recommendations are made for practice and future research. [ABSTRACT FROM AUTHOR]
The Effects of Employment Protection and Product Market Regulations on the Italian Labour Market

The group of contributors in this book come from academia and international organizations in Europe and the USA. They focus on trade unions, which affect real-wage flexibility and the provision of training to workers. They also concentrate on employment protection legislation, which discourages firms from firing old workers and also from hiring new ones. The structure of housing market imperfections that can greatly affect regional mobility is also discussed.
Global ranking of knowledge management and intellectual capital academic journals: 2013 update

Purpose – The purpose of this study is to update a global ranking of knowledge management and intellectual capital (KM/IC) academic journals.Design/methodology/approach – Two different approaches were utilized: a survey of 379 active KM/IC researchers; and the journal citation impact method. Scores produced by the application of these methods were combined to develop the final ranking.Findings – Twenty‐five KM/IC‐centric journals were identified and ranked. The top six journals are: Journal of Knowledge Management, Journal of Intellectual Capital, The Learning Organization, Knowledge Management Research & Practice, Knowledge and Process Management and International Journal of Knowledge Management. Knowledge Management Research & Practice has substantially improved its reputation. The Learning Organization and Journal of Intellectual Capital retained their previous positions due to their strong citation impact. The number of KM/IC‐centric and KM/IC‐relevant journals has been growing at the pace of one new .
Subtropical Western Boundary Currents over Slopes Detaching from Coasts with Inshore Pool Regions: An Indication to the Kuroshio Nearshore Path

AbstractThe dynamics of subtropical western boundary currents over slopes detaching from coasts with inshore pool regions, where the water of the subtropical gyre does not enter and the velocity is small, are investigated. This study is intended to understand the dynamics of the nearshore path of the Kuroshio, which has a distinct boundary between the boundary current and the coastal water. Numerical experiments under idealized conditions are made. The results show flow patterns with pool regions similar to the Kuroshio under simple conditions. A deep countercurrent is present on the lower bottom slope, which represents observed deep currents. This is part of a deep cyclonic recirculation north of the jet, which extends to the lower bottom slope despite steep topography. This extension can be explained by the geostrophic contours. In this region, the upper boundary current feels the bottom slope and the westward intensification is blocked. In the other region, where the bottom-layer velocity is very small.
Palaeobiogeography of early Late Cretaceous inoceramids in the context of a new global palaeogeography

Abstract Inoceramids had their evolutionary maximum during the Late Cretaceous. Inoceramid frequency displays fluctuations partly in response to sea level changes. Regressions and lowstands corresponds to a rise in the total number of species, reflecting restricted communication between regions and differentiation of oceanographic conditions. The faunal similarities between the epicontinental seas in North America and western Eurasia and the basins in the northwestern Pacific area show a decline from the Cenomanian to the Coniacian. In the Cenomanian and early Turonian a more or less continuous faunal exchange occurred. Close relations with some interruptions are evident for the middle to the late Turonian. From the late Coniacian onwards the Pacific area was characterized by its own, separate development. The greatest faunal similarities existed between North America and western Eurasia. In the context of a new paleogeographical reconstruction for the Cretaceous it is apparent that both regions belong to the North Atlantic-western Tethys Ocean which was nearly enclosed on all sides. The latter was probably characterized by a restricted oceanographic exchange towards the Pacific ocean.
Logit-Q Learning in Markov Games

We present new independent learning dynamics provably converging to an efﬁcient equilibrium (also known as optimal equilibrium) maximizing the social welfare in inﬁnite-horizon discounted identical-interest Markov games (MG), beyond the recent concentration of progress on provable convergence to some (possibly inefﬁcient) equilibrium. The dynamics are independent in the sense that agents take actions without considering the others’ objectives in their decision-making process, and their decisions are consistent with their objectives based on behavioral learning models. Independent and simultaneous adaptation of agents in an MG poses the key challenges: i) possible convergence to an inefﬁcient equilibrium and ii) possible non-stationarity of the environment from a single agent’s viewpoint. We address the former by generalizing the log-linear learning dynamics to MG settings and address the latter through the play-in-rounds scheme presented. Particularly, in an MG, agents play (normal-form) stage games associated with the state visited based on their continuation payoff estimates. We let the agents play these stage games in rounds such that their continuation payoff estimates get updated only at the end of the round. This makes these stage games stationary within each round. Hence, the dynamics approximate the value iteration and the convergence to the social optimum of the underlying MG follows.
A Formal Semantic Analysis of Gesture

The gestures that speakers use in tandem with speech include not only conventionalized actions with identifiable meanings (so-called narrow gloss gestures or emblems) but also productive iconic and deictic gestures whose form and meanings seem largely improvised in context. In this paper, we bridge the descriptive tradition with formal models of reference and discourse structure so as to articulate an approach to the interpretation of these productive gestures. Our model captures gestures' partial and incomplete meanings as derived from form and accounts for the more specific interpretations they derive in context. Our work emphasizes the commonality of the pragmatic mechanisms for interpreting both language and gesture, and the place of formal methods in discovering the principles and knowledge that those mechanisms rely on.
Towards Accelerating Training of Batch Normalization: A Manifold Perspective

Batch normalization (BN) has become a crucial component across diverse deep neural networks. The network with BN is invariant to positively linear re-scaling of weights, which makes there exist inﬁnite functionally equivalent networks with various scales of weights. However, optimizing these equivalent networks with the ﬁrst-order method such as stochastic gradient descent will converge to diﬀerent local optima owing to diﬀerent gradients across training. To alleviate this, we propose a quotient manifold PSI manifold , in which all the equivalent weights of the network with BN are regarded as the same one element. Then, gradient descent and stochastic gradient descent on the PSI manifold are also constructed. The two algorithms guarantee that every group of equivalent weights (caused by positively re-scaling) converge to the equivalent optima. Besides that, we give the convergence rate of the proposed algorithms on PSI manifold and justify that they accelerate training compared with the algorithms on the Euclidean weight space. Empirical studies show that our algorithms can consistently achieve better performances over various experimental settings.
Generative Bridging Network for Neural Sequence Prediction

In order to alleviate data sparsity and overfitting problems in maximum likelihood estimation (MLE) for sequence prediction tasks, we propose the Generative Bridging Network (GBN), in which a novel bridge module is introduced to assist the training of the sequence prediction model (the generator network). Unlike MLE directly maximizing the conditional likelihood, the bridge extends the point-wise ground truth to a bridge distribution conditioned on it, and the generator is optimized to minimize their KL-divergence. Three different GBNs, namely uniform GBN, language-model GBN and coaching GBN, are proposed to penalize confidence, enhance language smoothness and relieve learning burden. Experiments conducted on two recognized sequence prediction tasks (machine translation and abstractive text summarization) show that our proposed GBNs can yield significant improvements over strong baselines. Furthermore, by analyzing samples drawn from different bridges, expected influences on the generator are verified.
Tectonic evolution and mantle structure of the Caribbean

We investigate whether predictions of mantle structure from tectonic reconstructions are in agreement with a detailed tomographic image of seismic P wave velocity structure under the Caribbean region. In the upper mantle, positive seismic anomalies are imaged under the Lesser Antilles and Puerto Rico. These anomalies are interpreted as remnants of Atlantic lithosphere subduction and confirm tectonic reconstructions that suggest at least 1100 km of convergence at the Lesser Antilles island arc during the past ~45 Myr. The imaged Lesser Antilles slab consists of a northern and southern anomaly, separated by a low‐velocity anomaly across most of the upper mantle, which we interpret as the subducted North America‐South America plate boundary. The southern edge of the imaged Lesser Antilles slab agrees with vertical tearing of South America lithosphere. The northern Lesser Antilles slab is continuous with the Puerto Rico slab along the northeastern plate boundary. This results in an amphitheater‐shaped slab, and it is interpreted as westward subducting North America lithosphere that remained attached to the surface along the northeastern boundary of the Caribbean plate. At the Muertos Trough, however, material is imaged until a depth of only 100 km, suggesting a small amount of subduction. The location and length of the imaged South Caribbean slab agrees with proposed subduction of Caribbean lithosphere under the northern South America plate. An anomaly related to proposed Oligocene subduction at the Nicaragua rise is absent in the tomographic model. Beneath Panama, a subduction window exists across the upper mantle, which is related to the cessation of subduction of the Nazca plate under Panama since 9.5 Ma and possibly the preceding subduction of the extinct Cocos‐Nazca spreading center. In the lower mantle, two large anomaly patterns are imaged. The westernmost anomaly agrees with the subduction of Farallon lithosphere. The second lower mantle anomaly is found east of the Farallon anomaly and is interpreted as a remnant of the late Mesozoic subduction of North and South America oceanic lithosphere at the Greater Antilles, Aves ridge, and Leeward Antilles. The imaged mantle structure does not allow us to discriminate between an “Intra‐Americas origin” and a “Pacific origin” of the Caribbean plate.