Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new materials. Graph neural networks (GNNs) are one of the fastest growing classes of machine learning models. They are of particular relevance for chemistry and materials science, as they directly work on a graph or structural representation of molecules and materials and therefore have full access to all relevant information required to characterize materials. In this review article, we provide an overview of the basic principles of GNNs, widely used datasets, and state-of-the-art architectures, followed by a discussion of a wide range of recent applications of GNNs in chemistry and materials science, and concluding with a road-map for the further development and application of GNNs.

We present Branch-Train-Merge (BTM), a communication-efficient algorithm for embarrassingly parallel training of large language models (LLMs). We show it is possible to independently train subparts of a new class of LLMs on different subsets of the data, eliminating the massive multi-node synchronization currently required to train LLMs. BTM learns a set of independent expert LMs (ELMs), each specialized to a different textual domain, such as scientific or legal text. These ELMs can be added and removed to update data coverage, ensembled to generalize to new domains, or averaged to collapse back to a single LM for efficient inference. New ELMs are learned by branching from (mixtures of) ELMs in the current set, further training the parameters on data for the new domain, and then merging the resulting model back into the set for future use. Experiments show that BTM improves in- and out-of-domain perplexities as compared to GPT-style Transformer LMs, when controlling for training cost. Through extensive analysis, we show that these results are robust to different ELM initialization schemes, but require expert domain specialization; LM ensembles with random data splits do not perform well. We also present a study of scaling BTM into a new corpus of 64 domains (192B whitespace-separated tokens in total); the resulting LM (22.4B total parameters) performs as well as a Transformer LM trained with 2.5 times more compute. These gains grow with the number of domains, suggesting more aggressive parallelism could be used to efficiently train larger models in future work.

As the autonomous driving industry is slowly maturing, visual map localization is quickly becoming the standard approach to localize cars as accurately as possible. Owing to the rich data returned by visual sensors such as cameras or LiDARs, researchers are able to build different types of maps with various levels of details, and use them to achieve high levels of vehicle localization accuracy and stability in urban environments. Contrary to the popular SLAM approaches, visual map localization relies on pre-built maps, and is focused solely on improving the localization accuracy by avoiding error accumulation or drift. We define visual map localization as a two-stage process. At the stage of place recognition, the initial position of the vehicle in the map is determined by comparing the visual sensor output with a set of geo-tagged map regions of interest. Subsequently, at the stage of map metric localization, the vehicle is tracked while it moves across the map by continuously aligning the visual sensors' output with the current area of the map that is being traversed. In this paper, we survey, discuss and compare the latest methods for LiDAR based, camera based and cross-modal visual map localization for both stages, in an effort to highlight the strength and weakness of each approach.

Past approaches to translate a phrase in a language L1 to a language L2 using a dictionary-based approach require grammar rules to restructure initial translations. This paper introduces a novel method without using any grammar rules to translate a given phrase in L1, which does not exist in the dictionary, to L2. We require at least one L1-L2 bilingual dictionary and n-gram data in L2. The average manual evaluation score of our translations is 4.29/5.00, which implies very high quality.

Estimating the importance of variables is an essential task in modern machine learning. This help to evaluate the goodness of a feature in a given model. Several techniques for estimating the importance of variables have been developed during the last decade. In this paper, we proposed a computational and theoretical exploration of the emerging methods of variable importance estimation, namely: Least Absolute Shrinkage and Selection Operator (LASSO), Support Vector Machine (SVM), the Predictive Error Function (PERF), Random Forest (RF), and Extreme Gradient Boosting (XGBOOST) that were tested on different kinds of real-life and simulated data. All these methods can handle both regression and classification tasks seamlessly but all fail when it comes to dealing with data containing missing values. The implementation has shown that PERF has the best performance in the case of highly correlated data closely followed by RF. PERF and XGBOOST are "data-hungry" methods, they had the worst performance on small data sizes but they are the fastest when it comes to the execution time. SVM is the most appropriate when many redundant features are in the dataset. A surplus with the PERF is its natural cut-off at zero helping to separate positive and negative scores with all positive scores indicating essential and significant features while the negatives score indicates useless features. RF and LASSO are very versatile in a way that they can be used in almost all situations despite they are not giving the best results.

Professor Kyunghyun Cho (Computer Science - Courant and Center for Data Science) is one of five recipients of the Inaugural Samsung AI Researcher of the Year Award. Professor Cho is donating the $30,000 prize money to MILA, an AI research institute in Quebec, for the support of incoming female students from Latin America, Africa, South Asia, South East Asia, and Korea. (November, 2020)

Overbond, the leading API-based credit trading automation and execution service in the global capital markets, has secured funding from Fitch Ventures, the equity investment arm of Fitch Group, which is a global leader in financial information services. Overbond will use the capital to grow its sales and marketing division with plans to open an office in London, U.K., and double its headcount over the coming year. In addition, through new cloud-based data redistribution channels, Overbond will grow its global presence, integrate new data sources to expand its AI models' coverage and provide enhanced AI trade automation solutions for clients. With the addition of neutrino8 wireless access to the vendor-agnostic .connect Joseph Hospital, along with Perimeter Medical Imaging AI, Inc.("Perimeter" or the "Company") – a medical technology company driven to transform cancer surgery with ultra-high-resolution, real-time, advanced imaging tools to address high unmet medical needs – today jointly announced the first commercial placement of the Perimeter S-Series OCT system in the state of California at Pavilion Surgery Center in Orange, CA.

With world's population continuing to increase and climate change drastically affecting our environment, many metropolises are struggling to grow, develop and even support citizens within current and traditional urban designs. Governments, entrepreneurs and technology companies are employing some of the world's leading architects and designers to rethink the idea of cities, how people can interact and how to live within them. From reclaimed land, groundbreaking skyscrapers in the desert and cities rising in the metaverse, here are 12 incredible futuristic cities redefining the urban spaces we live in. The $500 billion Neom project in Saudi Arabia is set to be home to a record-setting 170-kilometre-long skyscraper called the Mirror Line. It will be the world's largest structure, comprising of two buildings up to 490 metres tall, running parallel to each other.

Imbalanced data pose challenges for deep learning based classification models. One of the most widely-used approaches for tackling imbalanced data is re-weighting, where training samples are associated with different weights in the loss function. Most of existing re-weighting approaches treat the example weights as the learnable parameter and optimize the weights on the meta set, entailing expensive bilevel optimization. In this paper, we propose a novel re-weighting method based on optimal transport (OT) from a distributional point of view. Specifically, we view the training set as an imbalanced distribution over its samples, which is transported by OT to a balanced distribution obtained from the meta set. The weights of the training samples are the probability mass of the imbalanced distribution and learned by minimizing the OT distance between the two distributions. Compared with existing methods, our proposed one disengages the dependence of the weight learning on the concerned classifier at each iteration. Experiments on image, text and point cloud datasets demonstrate that our proposed re-weighting method has excellent performance, achieving state-of-the-art results in many cases and providing a promising tool for addressing the imbalanced classification issue.

The uneven distribution of local data across different edge devices (clients) results in slow model training and accuracy reduction in federated learning. Naive federated learning (FL) strategy and most alternative solutions attempted to achieve more fairness by weighted aggregating deep learning models across clients. This work introduces a novel non-IID type encountered in real-world datasets, namely cluster-skew, in which groups of clients have local data with similar distributions, causing the global model to converge to an over-fitted solution. To deal with non-IID data, particularly the cluster-skewed data, we propose FedDRL, a novel FL model that employs deep reinforcement learning to adaptively determine each client's impact factor (which will be used as the weights in the aggregation process). Extensive experiments on a suite of federated datasets confirm that the proposed FedDRL improves favorably against FedAvg and FedProx methods, e.g., up to 4.05% and 2.17% on average for the CIFAR-100 dataset, respectively.