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Cormorant: Covariant Molecular Neural Networks

Neural Information Processing Systems

We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems with two goals: learning atomic potential energy surfaces for use in Molecular Dynamics simulations, and learning ground state properties of molecules calculated by Density Functional Theory. Some of the key features of our network are that (a) each neuron explicitly corresponds to a subset of atoms; (b) the activation of each neuron is covariant to rotations, ensuring that overall the network is fully rotationally invariant. Furthermore, the non-linearity in our network is based upon tensor products and the Clebsch-Gordan decomposition, allowing the network to operate entirely in Fourier space. Cormorant significantly outperforms competing algorithms in learning molecular Potential Energy Surfaces from conformational geometries in the MD-17 dataset, and is competitive with other methods at learning geometric, energetic, electronic, and thermodynamic properties of molecules on the GDB-9 dataset.


The Download: carbon removal factories' funding cuts, and AI toys

MIT Technology Review

Plus: OpenAI and Nvidia's circular deals are drawing some heat The US Department of Energy appears poised to terminate funding for a pair of large carbon-sucking factories that were originally set to receive more than $1 billion in government grants, according to a department-issued list of projects obtained by and circulating among federal agencies. One of the projects is the South Texas Direct Air Capture Hub, a facility that Occidental Petroleum's 1PointFive subsidiary planned to develop in Kleberg County, Texas. The other is Project Cypress in Louisiana, a collaboration between Battelle, Climeworks, and Heirloom. AI toys are all the rage in China--and now they're appearing on shelves in the US too Kids have always played with and talked to stuffed animals. But now their toys can talk back, thanks to a wave of companies that are fitting children's playthings with chatbots and voice assistants. It's a trend that has particularly taken off in China: A recent report by the Shenzhen Toy Industry Association and JD.com predicts that the sector will surpass ¥100 billion ($14 billion) by 2030, growing faster than almost any other branch of consumer AI.


Detection of coordinated fleet vehicles in route choice urban games. Part I. Inverse fleet assignment theory

arXiv.org Artificial Intelligence

Detection of collectively routing fleets of vehicles in future urban systems may become important for the management of traffic, as such routing may destabilize urban networks leading to deterioration of driving conditions. Accordingly, in this paper we discuss the question whether it is possible to determine the flow of fleet vehicles on all routes given the fleet size and behaviour as well as the combined total flow of fleet and non-fleet vehicles on every route. We prove that the answer to this Inverse Fleet Assignment Problem is 'yes' for myopic fleet strategies which are more 'selfish' than 'altruistic', and 'no' otherwise, under mild assumptions on route/link performance functions. To reach these conclusions we introduce the forward fleet assignment operator and study its properties, proving that it is invertible for 'bad' objectives of fleet controllers. We also discuss the challenges of implementing myopic fleet routing in the real world and compare it to Stackelberg and Nash routing. Finally, we show that optimal Stackelberg fleet routing could involve highly variable mixed strategies in some scenarios, which would likely cause chaos in the traffic network.


Automatic characterization of boulders on planetary surfaces from high-resolution satellite images

arXiv.org Artificial Intelligence

Boulders form from a variety of geological processes, which their size, shape, and orientation may help us better understand. Furthermore, they represent potential hazards to spacecraft landing that need to be characterized. However, mapping individual boulders across vast areas is extremely labor-intensive, often limiting the extent over which they are characterized and the statistical robustness of obtained boulder morphometrics. To automate boulder characterization, we use an instance segmentation neural network, Mask R-CNN, to detect and outline boulders in high-resolution satellite images. Our neural network, BoulderNet, was trained from a dataset of > 33,000 boulders in > 750 image tiles from Earth, the Moon, and Mars. BoulderNet not only correctly detects the majority of boulders in images, but it identifies the outline of boulders with high fidelity, achieving average precision and recall values of 72% and 64% relative to manually digitized boulders from the test dataset, when only detections with intersection-over-union ratios > 50% are considered valid. These values are similar to those obtained by human mappers. On Earth, equivalent boulder diameters, aspect ratios, and orientations extracted from predictions were benchmarked against ground measurements and yield values within 15%, 0.20, and 20 degrees of their ground-truth values, respectively. BoulderNet achieves better boulder detection and characterization performance relative to existing methods, providing a versatile open-source tool to characterize entire boulder fields on planetary surfaces.


Large Language Models Can Learn Temporal Reasoning

arXiv.org Artificial Intelligence

Large language models (LLMs) learn temporal concepts from the co-occurrence of related tokens in a sequence. Compared with conventional text generation, temporal reasoning, which reaches a conclusion based on mathematical, logical and commonsense knowledge, is more challenging. In this paper, we propose TempGraph-LLM, a new paradigm towards text-based temporal reasoning. To be specific, we first teach LLMs to translate the context into a temporal graph. A synthetic dataset, which is fully controllable and requires minimal supervision, is constructed for pre-training on this task. We prove in experiments that LLMs benefit from the pre-training on other tasks. On top of that, we guide LLMs to perform symbolic reasoning with the strategies of Chain of Thoughts (CoTs) bootstrapping and special data augmentation. We observe that CoTs with symbolic reasoning bring more consistent and reliable results than those using free text.


Data and Model Poisoning Backdoor Attacks on Wireless Federated Learning, and the Defense Mechanisms: A Comprehensive Survey

arXiv.org Artificial Intelligence

Due to the greatly improved capabilities of devices, massive data, and increasing concern about data privacy, Federated Learning (FL) has been increasingly considered for applications to wireless communication networks (WCNs). Wireless FL (WFL) is a distributed method of training a global deep learning model in which a large number of participants each train a local model on their training datasets and then upload the local model updates to a central server. However, in general, non-independent and identically distributed (non-IID) data of WCNs raises concerns about robustness, as a malicious participant could potentially inject a "backdoor" into the global model by uploading poisoned data or models over WCN. This could cause the model to misclassify malicious inputs as a specific target class while behaving normally with benign inputs. This survey provides a comprehensive review of the latest backdoor attacks and defense mechanisms. It classifies them according to their targets (data poisoning or model poisoning), the attack phase (local data collection, training, or aggregation), and defense stage (local training, before aggregation, during aggregation, or after aggregation). The strengths and limitations of existing attack strategies and defense mechanisms are analyzed in detail. Comparisons of existing attack methods and defense designs are carried out, pointing to noteworthy findings, open challenges, and potential future research directions related to security and privacy of WFL.


A hybrid analysis of LBSN data to early detect anomalies in crowd dynamics

arXiv.org Artificial Intelligence

Undoubtedly, Location-based Social Networks (LBSNs) provide an interesting source of geo-located data that we have previously used to obtain patterns of the dynamics of crowds throughout urban areas. According to our previous results, activity in LBSNs reflects the real activity in the city. Therefore, unexpected behaviors in the social media activity are a trustful evidence of unexpected changes of the activity in the city. In this paper we introduce a hybrid solution to early detect these changes based on applying a combination of two approaches, the use of entropy analysis and clustering techniques, on the data gathered from LBSNs. In particular, we have performed our experiments over a data set collected from Instagram for seven months in New York City, obtaining promising results. The uninterrupted growth in both number of users and activity of Online Social Networks (OSNs) can be attributed to the parallel increase of the smartphone penetration rate. These mobile devices allow a quick interaction with OSNs and make it easy for subscribers to share their ideas, thoughts, photos, messages, etc. All these posts automatically include the subscriber's location when using GPS-enabled devices, especially when interacting with Location-based Social Networks (LBSNs), i.e. location-centred OSNs. These networks focus their activity on sharing experiences at the right place and time they are happening (Foursquare, Twitter, Instagram, etc.). Consequently, LBSNs provide a very attractive source of geo-located data that, in the smart city field, may be an interesting alternative to the traditional video sources to monitor human activity in urban areas. On the one hand, the infrastructure costs are really low. Instead of having complex video-surveillance networks, which need to be deployed and maintained, citizens are the ones in charge of buying, maintaining and connecting their mobile devices. Besides, due to the ubiquity of the LBSNs, the area under analysis may be easily changed without any extra investment. On the other hand, traditional video-surveillance systems need to be monitored by human staff, who may be supported by complex algorithms for video frames analysis.


FENCE: Fairplay Ensuring Network Chain Entity for Real-Time Multiple ID Detection at Scale In Fantasy Sports

arXiv.org Artificial Intelligence

Dream11 takes pride in being a unique platform that enables over 190 million fantasy sports users to demonstrate their skills and connect deeper with their favorite sports. While managing such a scale, one issue we are faced with is duplicate/multiple account creation in the system. This is done by some users with the intent of abusing the platform, typically for bonus offers. The challenge is to detect these multiple accounts before it is too late. We propose a graph-based solution to solve this problem in which we first predict edges/associations between users. Using the edge information we highlight clusters of colluding multiple accounts. In this paper, we talk about our distributed ML system which is deployed to serve and support the inferences from our detection models. The challenge is to do this in real-time in order to take corrective actions. A core part of this setup also involves human-in-the-loop components for validation, feedback, and ground-truth labeling.


KGrEaT: A Framework to Evaluate Knowledge Graphs via Downstream Tasks

arXiv.org Artificial Intelligence

In recent years, countless research papers have addressed the topics of knowledge graph creation, extension, or completion in order to create knowledge graphs that are larger, more correct, or more diverse. This research is typically motivated by the argumentation that using such enhanced knowledge graphs to solve downstream tasks will improve performance. Nonetheless, this is hardly ever evaluated. Instead, the predominant evaluation metrics - aiming at correctness and completeness - are undoubtedly valuable but fail to capture the complete picture, i.e., how useful the created or enhanced knowledge graph actually is. Further, the accessibility of such a knowledge graph is rarely considered (e.g., whether it contains expressive labels, descriptions, and sufficient context information to link textual mentions to the entities of the knowledge graph). To better judge how well knowledge graphs perform on actual tasks, we present KGrEaT - a framework to estimate the quality of knowledge graphs via actual downstream tasks like classification, clustering, or recommendation. Instead of comparing different methods of processing knowledge graphs with respect to a single task, the purpose of KGrEaT is to compare various knowledge graphs as such by evaluating them on a fixed task setup. The framework takes a knowledge graph as input, automatically maps it to the datasets to be evaluated on, and computes performance metrics for the defined tasks. It is built in a modular way to be easily extendable with additional tasks and datasets.


JiuZhang 2.0: A Unified Chinese Pre-trained Language Model for Multi-task Mathematical Problem Solving

arXiv.org Artificial Intelligence

Although pre-trained language models~(PLMs) have recently advanced the research progress in mathematical reasoning, they are not specially designed as a capable multi-task solver, suffering from high cost for multi-task deployment (\eg a model copy for a task) and inferior performance on complex mathematical problems in practical applications. To address these issues, in this paper, we propose \textbf{JiuZhang~2.0}, a unified Chinese PLM specially for multi-task mathematical problem solving. Our idea is to maintain a moderate-sized model and employ the \emph{cross-task knowledge sharing} to improve the model capacity in a multi-task setting. Specially, we construct a Mixture-of-Experts~(MoE) architecture for modeling mathematical text, so as to capture the common mathematical knowledge across tasks. For optimizing the MoE architecture, we design \emph{multi-task continual pre-training} and \emph{multi-task fine-tuning} strategies for multi-task adaptation. These training strategies can effectively decompose the knowledge from the task data and establish the cross-task sharing via expert networks. In order to further improve the general capacity of solving different complex tasks, we leverage large language models~(LLMs) as complementary models to iteratively refine the generated solution by our PLM, via in-context learning. Extensive experiments have demonstrated the effectiveness of our model.