We present a simulation of various active learning strategies for the discovery of polymer solar cell donor/acceptor pairs using data extracted from the literature spanning $\sim$20 years by a natural language processing pipeline. While data-driven methods have been well established to discover novel materials faster than Edisonian trial-and-error approaches, their benefits have not been quantified for material discovery problems that can take decades. Our approach demonstrates a potential reduction in discovery time by approximately 75 %, equivalent to a 15 year acceleration in material innovation. Our pipeline enables us to extract data from greater than 3300 papers which is $\sim$5 times larger and therefore more diverse than similar data sets reported by others. We also trained machine learning models to predict the power conversion efficiency and used our model to identify promising donor-acceptor combinations that are as yet unreported. We thus demonstrate a pipeline that goes from published literature to extracted material property data which in turn is used to obtain data-driven insights. Our insights include active learning strategies that can be used to train strong predictive models of material properties or be robust to the initial material system used. This work provides a valuable framework for data-driven research in materials science.

Ensuring AI models align with human values is essential for their safety and functionality. Reinforcement learning from human feedback (RLHF) uses human preferences to achieve this alignment. However, preferences sourced from diverse populations can result in point estimates of human values that may be sub-optimal or unfair to specific groups. We propose Pareto Optimal Preference Learning (POPL), which frames discrepant group preferences as objectives with potential trade-offs, aiming for policies that are Pareto-optimal on the preference dataset. POPL utilizes Lexicase selection, an iterative process to select diverse and Pareto-optimal solutions. Our empirical evaluations demonstrate that POPL surpasses baseline methods in learning sets of reward functions, effectively catering to distinct groups without access to group numbers or membership labels. Furthermore, we illustrate that POPL can serve as a foundation for techniques optimizing specific notions of group fairness, ensuring inclusive and equitable AI model alignment.

The increasing size of language models necessitates a thorough analysis across multiple dimensions to assess trade-offs among crucial hardware metrics such as latency, energy consumption, GPU memory usage, and performance. Identifying optimal model configurations under specific hardware constraints is becoming essential but remains challenging due to the computational load of exhaustive training and evaluation on multiple devices. To address this, we introduce HW-GPT-Bench, a hardware-aware benchmark that utilizes surrogate predictions to approximate various hardware metrics across 13 devices of architectures in the GPT-2 family, with architectures containing up to 774M parameters. Our surrogates, via calibrated predictions and reliable uncertainty estimates, faithfully model the heteroscedastic noise inherent in the energy and latency measurements. To estimate perplexity, we employ weight-sharing techniques from Neural Architecture Search (NAS), inheriting pretrained weights from the largest GPT-2 model. Finally, we demonstrate the utility of HW-GPT-Bench by simulating optimization trajectories of various multi-objective optimization algorithms in just a few seconds.

This paper proposes a voxel-based approach for creating a digital twin of an urban environment that is capable of efficiently managing smart spaces. The paper explains the registration and localization procedure of the point cloud dataset, which uses the KISS ICP for scan point cloud combination and the RANSAC method for the initial alignment of the combined point cloud. The mobile mapping point cloud using Riegl VMX-250 serves as the reference map, and Velodyne scans are used for localization purposes. The point-to-plane iterative closest-point method is then employed to refine the alignment. The paper evaluates the efficacy of the proposed method by calculating the errors between the estimated and ground truth positions. The results indicate that the voxel-based approach is capable of accurately estimating the position of the sensor platform, which are applicable for various use cases. A specific use case in the context is smart parking space management, which is described and initial visualization results are shown.

Benchmarking vision-based driving policies is challenging. On one hand, open-loop evaluation with real data is easy, but these results do not reflect closed-loop performance. On the other, closed-loop evaluation is possible in simulation, but is hard to scale due to its significant computational demands. Further, the simulators available today exhibit a large domain gap to real data. This has resulted in an inability to draw clear conclusions from the rapidly growing body of research on end-to-end autonomous driving. In this paper, we present NAVSIM, a middle ground between these evaluation paradigms, where we use large datasets in combination with a non-reactive simulator to enable large-scale real-world benchmarking. Specifically, we gather simulation-based metrics, such as progress and time to collision, by unrolling bird's eye view abstractions of the test scenes for a short simulation horizon. Our simulation is non-reactive, i.e., the evaluated policy and environment do not influence each other. As we demonstrate empirically, this decoupling allows open-loop metric computation while being better aligned with closed-loop evaluations than traditional displacement errors. NAVSIM enabled a new competition held at CVPR 2024, where 143 teams submitted 463 entries, resulting in several new insights. On a large set of challenging scenarios, we observe that simple methods with moderate compute requirements such as TransFuser can match recent large-scale end-to-end driving architectures such as UniAD. Our modular framework can potentially be extended with new datasets, data curation strategies, and metrics, and will be continually maintained to host future challenges. Our code is available at https://github.com/autonomousvision/navsim.

Statistical heterogeneity in federated learning poses two major challenges: slow global training due to conflicting gradient signals, and the need of personalization for local distributions. In this work, we tackle both challenges by leveraging recent advances in \emph{linear mode connectivity} -- identifying a linearly connected low-loss region in the weight space of neural networks, which we call solution simplex. We propose federated learning over connected modes (\textsc{Floco}), where clients are assigned local subregions in this simplex based on their gradient signals, and together learn the shared global solution simplex. This allows personalization of the client models to fit their local distributions within the degrees of freedom in the solution simplex and homogenizes the update signals for the global simplex training. Our experiments show that \textsc{Floco} accelerates the global training process, and significantly improves the local accuracy with minimal computational overhead.

Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure Prediction methods focus on identifying the most stable solutions that lie at the global minimum of the energy function. This approach overlooks other potentially interesting materials that lie in neighbouring local minima and have different material properties such as conductivity or resistance to deformation. By contrast, Quality-Diversity algorithms provide a promising avenue for Crystal Structure Prediction as they aim to find a collection of high-performing solutions that have diverse characteristics. However, it may also be valuable to optimise for the stability of crystal structures alongside other objectives such as magnetism or thermoelectric efficiency. Therefore, in this work, we harness the power of Multi-Objective Quality-Diversity algorithms in order to find crystal structures which have diverse features and achieve different trade-offs of objectives. We analyse our approach on 5 crystal systems and demonstrate that it is not only able to re-discover known real-life structures, but also find promising new ones. Moreover, we propose a method for illuminating the objective space to gain an understanding of what trade-offs can be achieved.

Building prediction intervals for time series forecasting problems presents a complex challenge, particularly when relying solely on point predictors, a common scenario for practitioners in the industry. While research has primarily focused on achieving increasingly efficient valid intervals, we argue that, when evaluating a set of intervals, traditional measures alone are insufficient. There are additional crucial characteristics: the intervals must vary in length, with this variation directly linked to the difficulty of the prediction, and the coverage of the interval must remain independent of the difficulty of the prediction for practical utility. We propose the Heteroscedastic Quantile Regression (HQR) model and the Width-Adaptive Conformal Inference (WACI) method, providing theoretical coverage guarantees, to overcome those issues, respectively. The methodologies are evaluated in the context of Electricity Price Forecasting and Wind Power Forecasting, representing complex scenarios in time series forecasting. The results demonstrate that HQR and WACI not only improve or achieve typical measures of validity and efficiency but also successfully fulfil the commonly ignored mentioned characteristics.

Identifying low-dimensional structure in high-dimensional probability measures is an essential pre-processing step for efficient sampling. We introduce a method for identifying and approximating a target measure $\pi$ as a perturbation of a given reference measure $\mu$ along a few significant directions of $\mathbb{R}^{d}$. The reference measure can be a Gaussian or a nonlinear transformation of a Gaussian, as commonly arising in generative modeling. Our method extends prior work on minimizing majorizations of the Kullback--Leibler divergence to identify optimal approximations within this class of measures. Our main contribution unveils a connection between the \emph{dimensional} logarithmic Sobolev inequality (LSI) and approximations with this ansatz. Specifically, when the target and reference are both Gaussian, we show that minimizing the dimensional LSI is equivalent to minimizing the KL divergence restricted to this ansatz. For general non-Gaussian measures, the dimensional LSI produces majorants that uniformly improve on previous majorants for gradient-based dimension reduction. We further demonstrate the applicability of this analysis to the squared Hellinger distance, where analogous reasoning shows that the dimensional Poincar\'e inequality offers improved bounds.

An ancient ship containing hundreds of stunningly-preserved wine jugs has been found on the floor of the Mediterranean. The 40-foot vessel, found 1 mile deep on the seafloor 56 miles from Israel's coast, dates back 3,300 years to the late Bronze Age, experts say. It's thought to be the oldest ship found this deep in the Med, as previous shipwrecks from this era never ventured this far away from land. This suggests ancient seafarers were more capable at navigating the deep seas than historians previously thought. The ship likely sunk either from a storm or after coming under attack by pirates, the discoverers believe.