The Kohn-Sham equations underlie many important applications such as the discovery of new catalysts. Recent machine learning work on catalyst modeling has focused on prediction of the energy, but has so far not yet demonstrated significant out-of-distribution generalization. Here we investigate another approach based on the pointwise learning of the Kohn-Sham charge-density. On a new dataset of bulk catalysts with charge densities, we show density models can generalize to new structures with combinations of elements not seen at train time, a form of combinatorial generalization. We show that over 80% of binary and ternary test cases achieve faster convergence than standard baselines in Density Functional Theory, amounting to an average reduction of 13% in the number of iterations required to reach convergence, which may be of independent interest. Our results suggest that density learning is a viable alternative, trading greater inference costs for a step towards combinatorial generalization, a key property for applications.

This paper proposes a new method for differentiating through optimal trajectories arising from non-convex, constrained discrete-time optimal control (COC) problems using the implicit function theorem (IFT). Previous works solve a differential Karush-Kuhn-Tucker (KKT) system for the trajectory derivative, and achieve this efficiently by solving an auxiliary Linear Quadratic Regulator (LQR) problem. In contrast, we directly evaluate the matrix equations which arise from applying variable elimination on the Lagrange multiplier terms in the (differential) KKT system. By appropriately accounting for the structure of the terms within the resulting equations, we show that the trajectory derivatives scale linearly with the number of timesteps. Furthermore, our approach allows for easy parallelization, significantly improved scalability with model size, direct computation of vector-Jacobian products and improved numerical stability compared to prior works. As an additional contribution, we unify prior works, addressing claims that computing trajectory derivatives using IFT scales quadratically with the number of timesteps. We evaluate our method on a both synthetic benchmark and four challenging, learning from demonstration benchmarks including a 6-DoF maneuvering quadrotor and 6-DoF rocket powered landing.

There is a growing interest in device-control systems that can interpret human natural language instructions and execute them on a digital device by directly controlling its user interface. We present a dataset for device-control research, Android in the Wild (AitW), which is orders of magnitude larger than current datasets. The dataset contains human demonstrations of device interactions, including the screens and actions, and corresponding natural language instructions. It consists of 715k episodes spanning 30k unique instructions, four versions of Android (v10-13), and eight device types (Pixel 2 XL to Pixel 6) with varying screen resolutions. It contains multi-step tasks that require semantic understanding of language and visual context. This dataset poses a new challenge: actions available through the user interface must be inferred from their visual appearance, and, instead of simple UI element-based actions, the action space consists of precise gestures (e.g., horizontal scrolls to operate carousel widgets). We organize our dataset to encourage robustness analysis of device-control systems, i.e., how well a system performs in the presence of new task descriptions, new applications, or new platform versions. We develop two agents and report performance across the dataset.

The lack of standardized benchmarks for reinforcement learning (RL) in sustainability applications has made it difficult to both track progress on specific domains and identify bottlenecks for researchers to focus their efforts. In this paper, we present SustainGym, a suite of five environments designed to test the performance of RL algorithms on realistic sustainable energy system tasks, ranging from electric vehicle charging to carbon-aware data center job scheduling. The environments test RL algorithms under realistic distribution shifts as well as in multi-agent settings. We show that standard off-the-shelf RL algorithms leave significant room for improving performance and highlight the challenges ahead for introducing RL to real-world sustainability tasks.

The adaptive leaky integrate-and-fire (ALIF) model is fundamental within computational neuroscience and has been instrumental in studying our brains $\textit{in silico}$. Due to the sequential nature of simulating these neural models, a commonly faced issue is the speed-accuracy trade-off: either accurately simulate a neuron using a small discretisation time-step (DT), which is slow, or more quickly simulate a neuron using a larger DT and incur a loss in simulation accuracy. Here we provide a solution to this dilemma, by algorithmically reinterpreting the ALIF model, reducing the sequential simulation complexity and permitting a more efficient parallelisation on GPUs. We computationally validate our implementation to obtain over a $50\times$ training speedup using small DTs on synthetic benchmarks. We also obtained a comparable performance to the standard ALIF implementation on different supervised classification tasks - yet in a fraction of the training time. Lastly, we showcase how our model makes it possible to quickly and accurately fit real electrophysiological recordings of cortical neurons, where very fine sub-millisecond DTs are crucial for capturing exact spike timing.

Multimodal fusion has become an important research technique in neuroscience that completes downstream tasks by extracting complementary information from multiple modalities. Existing multimodal research on brain networks mainly focuses on two modalities, structural connectivity (SC) and functional connectivity (FC). Recently, extensive literature has shown that the relationship between SC and FC is complex and not a simple one-to-one mapping. The coupling of structure and function at the regional level is heterogeneous. However, all previous studies have neglected the modal regional heterogeneity between SC and FC and fused their representations via simple patterns, which are inefficient ways of multimodal fusion and affect the overall performance of the model. In this paper, to alleviate the issue of regional heterogeneity of multimodal brain networks, we propose a novel Regional Heterogeneous multimodal Brain networks Fusion Strategy (RH-BrainFS). Briefly, we introduce a brain subgraph networks module to extract regional characteristics of brain networks, and further use a new transformer-based fusion bottleneck module to alleviate the issue of regional heterogeneity between SC and FC. To the best of our knowledge, this is the first paper to explicitly state the issue of structural-functional modal regional heterogeneity and to propose asolution. Extensive experiments demonstrate that the proposed method outperforms several state-of-the-art methods in a variety of neuroscience tasks.

The financial markets, which involve over \$90 trillion market capitals, attract the attention of innumerable profit-seeking investors globally. Recent explosion of reinforcement learning in financial trading (RLFT) research has shown stellar performance on many quantitative trading tasks. However, it is still challenging to deploy reinforcement learning (RL) methods into real-world financial markets due to the highly composite nature of this domain, which entails design choices and interactions between components that collect financial data, conduct feature engineering, build market environments, make investment decisions, evaluate model behaviors and offers user interfaces. Despite the availability of abundant financial data and advanced RL techniques, a remarkable gap still exists between the potential and realized utilization of RL in financial trading. In particular, orchestrating an RLFT project lifecycle poses challenges in engineering (i.e.

Deciding on an appropriate intervention requires a causal model of a treatment, the outcome, and potential mediators. Causal mediation analysis lets us distinguish between direct and indirect effects of the intervention, but has mostly been studied in a static setting. In healthcare, data come in the form of complex, irregularly sampled time-series, with dynamic interdependencies between a treatment, outcomes, and mediators across time. Existing approaches to dynamic causal mediation analysis are limited to regular measurement intervals, simple parametric models, and disregard long-range mediator--outcome interactions. To address these limitations, we propose a non-parametric mediator--outcome model where the mediator is assumed to be a temporal point process that interacts with the outcome process. With this model, we estimate the direct and indirect effects of an external intervention on the outcome, showing how each of these affects the whole future trajectory. We demonstrate on semi-synthetic data that our method can accurately estimate direct and indirect effects.

You should start taking "Fart Walks" The name may inspire snickers, but the benefits are no joke. Take a brisk walk after meals to help your guts. Breakthroughs, discoveries, and DIY tips sent every weekday. Founding father Benjamin Franklin secured the alliance with France that led to victory in the Revolutionary War, negotiated the Treaty of Paris ending said war, signed the Declaration of Independence the U.S Constitution, discovered that lightning was electrical, invented bifocal glasses, wrote the famous, and ran newspapers. He also had some thoughts on farting.

Switch 2 games are on sale through Jan. 5 The two-armed, five-fingered robot named CLOiD is supposed to help with tasks around the home. LG will present a named CLOiD at in Las Vegas. With humanoid robotics sure to feature heavily at this year's tech conference, LG has teased its home assistant before a full unveiling in January. The company says CLOiD's two articulated arms with five individually actuated fingers are designed to help with a variety of household tasks. However, LG has not yet given a specific example of a task CLOiD can handle.