Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using other approaches in terms of accuracy. However, most MPNNs suffer from high computational cost and poor scalability. We propose that these limitations arise because MPNNs only pass two-body messages leading to a direct relationship between the number of layers and the expressivity of the network. In this work, we introduce MACE, a new equivariant MPNN model that uses higher body order messages. In particular, we show that using four-body messages reduces the required number of message passing iterations to just two, resulting in a fast and highly parallelizable model, reaching or exceeding state-of-the-art accuracy on the rMD17, 3BPA, and AcAc benchmark tasks. We also demonstrate that using higher order messages leads to an improved steepness of the learning curves.

Knowledge-intensive tasks, such as open-domain question answering (QA), require access to a large amount of world or domain knowledge. A common approach for knowledge-intensive tasks is to employ a retrieve-then-read pipeline that first retrieves a handful of relevant contextual documents from an external corpus such as Wikipedia and then predicts an answer conditioned on the retrieved documents. In this paper, we present a novel perspective for solving knowledge-intensive tasks by replacing document retrievers with large language model generators. We call our method generate-then-read (GenRead), which first prompts a large language model to generate contextutal documents based on a given question, and then reads the generated documents to produce the final answer. Furthermore, we propose a novel clustering-based prompting method that selects distinct prompts, resulting in the generated documents that cover different perspectives, leading to better recall over acceptable answers. We conduct extensive experiments on three different knowledge-intensive tasks, including open-domain QA, fact checking, and dialogue system. Notably, GenRead achieves 71.6 and 54.4 exact match scores on TriviaQA and WebQ, significantly outperforming the state-of-the-art retrieve-then-read pipeline DPR-FiD by +4.0 and +3.9, without retrieving any documents from any external knowledge source. Lastly, we demonstrate the model performance can be further improved by combining retrieval and generation. Our code and generated documents can be found at https://github.com/wyu97/GenRead.

Neural networks that are equivariant to rotations, translations, reflections, and permutations on n-dimensional geometric space have shown promise in physical modeling for tasks such as accurately but inexpensively modeling complex potential energy surfaces to guiding the sampling of complex dynamical systems or forecasting their time evolution. Current state-of-the-art methods employ spherical harmonics to encode higher-order interactions among particles, which are computationally expensive. In this paper, we propose a simple alternative functional form that uses neurally parametrized linear combinations of edge vectors to achieve equivariance while still universally approximating node environments. Incorporating this insight, we design spatial attention kinetic networks with E(n)-equivariance, or SAKE, which are competitive in many-body system modeling tasks while being significantly faster.

Coral reefs play a vital role in maintaining the ecological balance of the marine ecosystem. Various marine organisms depend on coral reefs for their existence and their natural processes. Coral reefs provide the necessary habitat for reproduction and growth for various exotic species of the marine ecosystem. In this article, we discuss the most important parameters which influence the lifecycle of coral and coral reefs such as ocean acidification, deoxygenation and other physical parameters such as flow rate and surface area. Ocean acidification depends on the amount of dissolved Carbon dioxide (CO2). This is due to the release of H+ ions upon the reaction of the dissolved CO2 gases with the calcium carbonate compounds in the ocean. Deoxygenation is another problem that leads to hypoxia which is characterized by a lesser amount of dissolved oxygen in water than the required amount for the existence of marine organisms. In this article, we highlight the importance of physical parameters such as flow rate which influence gas exchange, heat dissipation, bleaching sensitivity, nutrient supply, feeding, waste and sediment removal, growth and reproduction. In this paper, we also bring out these important parameters and propose an ensemble machine learning-based model for analyzing these parameters and provide better rates that can help us to understand and suitably improve the ocean composition which in turn can eminently improve the sustainability of the marine ecosystem, mainly the coral reefs

With the increasing availability of data for Prognostics and Health Management (PHM), Deep Learning (DL) techniques are now the subject of considerable attention for this application, often achieving more accurate Remaining Useful Life (RUL) predictions. However, one of the major challenges for DL techniques resides in the difficulty of obtaining large amounts of labelled data on industrial systems. To overcome this lack of labelled data, an emerging learning technique is considered in our work: Self-Supervised Learning, a sub-category of unsupervised learning approaches. This paper aims to investigate whether pre-training DL models in a self-supervised way on unlabelled sensors data can be useful for RUL estimation with only Few-Shots Learning, i.e. with scarce labelled data. In this research, a fatigue damage prognostics problem is addressed, through the estimation of the RUL of aluminum alloy panels (typical of aerospace structures) subject to fatigue cracks from strain gauge data. Synthetic datasets composed of strain data are used allowing to extensively investigate the influence of the dataset size on the predictive performance. Results show that the self-supervised pre-trained models are able to significantly outperform the non-pre-trained models in downstream RUL prediction task, and with less computational expense, showing promising results in prognostic tasks when only limited labelled data is available.

Control of the surface texture of steel strip during the galvanizing and temper rolling processes is essential to satisfy customer requirements and is conventionally measured post-production using a stylus. In-production laser reflection measurement is less consistent than physical measurement but enables real time adjustment of processing parameters to optimize product surface characteristics. We propose the use of machine learning to improve accuracy of the transformation from inline laser reflection measurements to a prediction of surface properties. In addition to accuracy, model evaluation speed is important for fast feedback control. The ROCKET model is one of the fastest state of the art models, however it can be sped up by utilizing a GPU. Our contribution is to implement the model in PyTorch for fast GPU kernel transforms and provide a soft version of the Proportion of Positive Values (PPV) nonlinear pooling function, allowing gradient flow. We perform timing and performance experiments comparing the implementations

Computational discovery of ideal lead compounds is a critical process for modern drug discovery. It comprises multiple stages: hit screening, molecular property prediction, and molecule optimization. Current efforts are disparate, involving the establishment of models for each stage, followed by multi-stage multi-model integration. However, this is non-ideal, as clumsy integration of incompatible models increases research overheads, and may even reduce success rates in drug discovery. Facilitating compatibilities requires establishing inherent model consistencies across lead discovery stages. Towards that effect, we propose an open deep graph learning (DGL) based pipeline: generative adversarial feature subspace enhancement (GAFSE), which first unifies the modeling of these stages into one learning framework. GAFSE also offers standardized modular design and streamlined interfaces for future expansions and community support. GAFSE combines adversarial/generative learning, graph attention network, graph reconstruction network, and optimizes the classification/regression loss, adversarial/generative loss, and reconstruction loss simultaneously. Convergence analysis theoretically guarantees model generalization performance. Exhaustive benchmarking demonstrates that the GAFSE pipeline achieves excellent performance across almost all lead discovery stages, while also providing valuable model interpretability. Hence, we believe this tool will enhance the efficiency and productivity of drug discovery researchers.

If business wants to use AI at scale, adhering to the technical guidelines for responsible AI development isn't enough. It must obtain society's explicit approval to deploy the technology. Six years ago, in March 2016, Microsoft Corporation launched an experimental AI-based chatbot, TayTweets, whose Twitter handle was @TayandYou. Tay, an acronym for "thinking about you," mimicked a 19-year-old American girl online, so the digital giant could showcase the speed at which AI can learn when it interacts with human beings. Living up to its description as "AI with zero chill," Tay started off replying cheekily to Twitter users and turning photographs into memes. Some topics were off limits, though; Microsoft had trained Tay not to comment on societal issues such as Black Lives Matter. Soon enough, a group of Twitter users targeted Tay with a barrage of tweets about controversial issues such as the Holocaust and Gamergate. They goaded the chatbot into replying with racist and sexually charged responses, exploiting its repeat-after-me capability. Realizing that Tay was reacting like IBM's Watson, which started using profanity after perusing the online Urban Dictionary, Microsoft was quick to delete the first inflammatory tweets. Less than 16 hours and more than 100,000 tweets later, the digital giant shut down Tay.

Simulation is widely applied in robotics research to save time and resources. There have been several works to simulate optical tactile sensors that leverage either a smoothing method or Finite Element Method (FEM). However, elastomer deformation physics is not considered in the former method, whereas the latter requires a massive amount of computational resources like a computer cluster. In this work, we propose a pluggable and low computational cost simulator using the Taichi programming language for simulating optical tactile sensors, named as Tacchi . It reconstructs elastomer deformation using particles, which allows deformed elastomer surfaces to be rendered into tactile images and reveals contact information without suffering from high computational costs. Tacchi facilitates creating realistic tactile images in simulation, e.g., ones that capture wear-and-tear defects on object surfaces. In addition, the proposed Tacchi can be integrated with robotics simulators for a robot system simulation. Experiment results showed that Tacchi can produce images with better similarity to real images and achieved higher Sim2Real accuracy compared to the existing methods. Moreover, it can be connected with MuJoCo and Gazebo with only the requirement of 1G memory space in GPU compared to a computer cluster applied for FEM. With Tacchi, physical robot simulation with optical tactile sensors becomes possible. All the materials in this paper are available at https://github.com/zixichen007115/Tacchi .

The carbon-capturing process with the aid of CO2 removal technology (CDRT) has been recognised as an alternative and a prominent approach to deep decarbonisation. However, the main hindrance is the enormous energy demand and the economic implication of CDRT if not effectively managed. Hence, a novel deep reinforcement learning agent (DRL), integrated with an automated hyperparameter selection feature, is proposed in this study for the real-time scheduling of a multi-energy system coupled with CDRT. Post-carbon capture systems (PCCS) and direct-air capture systems (DACS) are considered CDRT. Various possible configurations are evaluated using real-time multi-energy data of a district in Arizona and CDRT parameters from manufacturers' catalogues and pilot project documentation. The simulation results validate that an optimised soft-actor critic (SAC) algorithm outperformed the TD3 algorithm due to its maximum entropy feature. We then trained four (4) SAC agents, equivalent to the number of considered case studies, using optimised hyperparameter values and deployed them in real time for evaluation. The results show that the proposed DRL agent can meet the prosumers' multi-energy demand and schedule the CDRT energy demand economically without specified constraints violation. Also, the proposed DRL agent outperformed rule-based scheduling by 23.65%. However, the configuration with PCCS and solid-sorbent DACS is considered the most suitable configuration with a high CO2 captured-released ratio of 38.54, low CO2 released indicator value of 2.53, and a 36.5% reduction in CDR cost due to waste heat utilisation and high absorption capacity of the selected sorbent. However, the adoption of CDRT is not economically viable at the current carbon price. Finally, we showed that CDRT would be attractive at a carbon price of 400-450USD/ton with the provision of tax incentives by the policymakers.