Recently, it has been shown that neural networks not only approximate the ground-state wave functions of a single molecular system well but can also generalize to multiple geometries. While such generalization significantly speeds up training, each energy evaluation still requires Monte Carlo integration which limits the evaluation to a few geometries. In this work, we address the inference shortcomings by proposing the Potential learning from ab-initio Networks (PlaNet) framework, in which we simultaneously train a surrogate model in addition to the neural wave function. At inference time, the surrogate avoids expensive Monte-Carlo integration by directly estimating the energy, accelerating the process from hours to milliseconds. In this way, we can accurately model high-resolution multi-dimensional energy surfaces for larger systems that previously were unobtainable via neural wave functions. Finally, we explore an additional inductive bias by introducing physically-motivated restricted neural wave function models. We implement such a function with several additional improvements in the new PESNet++ model. In our experimental evaluation, PlaNet accelerates inference by 7 orders of magnitude for larger molecules like ethanol while preserving accuracy. Compared to previous energy surface networks, PESNet++ reduces energy errors by up to 74%.

Attaining the equilibrium state of a catalyst-adsorbate system is key to fundamentally assessing its effective properties, such as adsorption energy. Machine learning methods with finer supervision strategies have been applied to boost and guide the relaxation process of an atomic system and better predict its properties at the equilibrium state. In this paper, we present a novel graph neural network (GNN) supervision and prediction strategy DR-Label. The method enhances the supervision signal, reduces the multiplicity of solutions in edge representation, and encourages the model to provide node predictions that are graph structural variation robust. DR-Label first Deconstructs finer-grained equilibrium state information to the model by projecting the node-level supervision signal to each edge. Reversely, the model Reconstructs a more robust equilibrium state prediction by transforming edge-level predictions to node-level with a sphere-fitting algorithm. The DR-Label strategy was applied to three radically distinct models, each of which displayed consistent performance enhancements. Based on the DR-Label strategy, we further proposed DRFormer, which achieved a new state-of-the-art performance on the Open Catalyst 2020 (OC20) dataset and the Cu-based single-atom-alloyed CO adsorption (SAA) dataset. We expect that our work will highlight crucial steps for the development of a more accurate model in equilibrium state property prediction of a catalysis system.

Analyzing trends across industries is critical to maintaining a healthy and stable economy. Previous research has mainly analyzed official statistics, which are more accurate but not necessarily real-time. In this paper, we propose a method for analyzing industry trends using stock market data. The difficulty of this task is that the raw data is relatively noisy, which affects the accuracy of statistical analysis. In addition, textual data for industry analysis needs to be better understood through language models. For this reason, we introduce the method of industry trend analysis from two perspectives of explicit analysis and implicit analysis. For the explicit analysis, we introduce a hierarchical data (industry and listed company) analysis method to reduce the impact of noise. For implicit analysis, we further pre-train GPT-2 to analyze industry trends with current affairs background as input, making full use of the knowledge learned in the pre-training corpus. We conduct experiments based on the proposed method and achieve good industry trend analysis results.

We propose a novel and trainable graph unpooling layer for effective graph generation. Given a graph with features, the unpooling layer enlarges this graph and learns its desired new structure and features. Since this unpooling layer is trainable, it can be applied to graph generation either in the decoder of a variational autoencoder or in the generator of a generative adversarial network (GAN). We prove that the unpooled graph remains connected and any connected graph can be sequentially unpooled from a 3-nodes graph. We apply the unpooling layer within the GAN generator. Since the most studied instance of graph generation is molecular generation, we test our ideas in this context. Using the QM9 and ZINC datasets, we demonstrate the improvement obtained by using the unpooling layer instead of an adjacency-matrix-based approach.

Syngenta Group is a $28B leading science-based agtech company, operating in more than 100 countries, with more than 50'000 employees. We are proud to stand at the forefront of the tech revolution in agriculture. Using the latest digital innovations, data, and cutting-edge technologies we want to transform the way that crops are managed and enable farmers and agronomists to enhance efficiency and sustainable food production. Our business success reflects the quality and skill of our people. We recognize that human diversity is as important to our business as biodiversity.

Farms produce hundreds of thousands of data points on the ground daily. Farming technique which combines farming practices with the insights uncovered in these data points using AI technology is called precision farming. Precision farming technology augments and extends farmers' deep knowledge about their land, making production more sustainable and profitable. As part of the larger effort at Microsoft for empowering agricultural labor force to be more productive and sustainable, this paper presents the AI technology for predicting micro-climate conditions on the farm. This article is a chapter in publication by Food and Agriculture Organization of the United Nations and International Telecommunication Union Bangkok, 2021. This publication on artificial intelligence (AI) for agriculture is the fifth in the E-agriculture in Action series, launched in 2016 and jointly produced by FAO and ITU. It aims to raise awareness about existing AI applications in agriculture and to inspire stakeholders to develop and replicate the new ones. Improvement of capacity and tools for capturing and processing data and substantial advances in the field of machine learning open new horizons for data-driven solutions that can support decision-making, facilitate supervision and monitoring, improve the timeliness and effectiveness of safety measures (e.g. use of pesticides), and support automation of many resource-consuming tasks in agriculture. This publication presents the reader with a collection of informative applications highlighting various ways AI is used in agriculture and offering valuable insights on the implementation process, success factors, and lessons learnt.

Chemical synthesis is state-of-the-art, and, therefore, it is generally based on chemical intuition or experience of researchers. The upgraded paradigm that incorporates automation technology and machine learning (ML) algorithms has recently been merged into almost every subdiscipline of chemical science, from material discovery to catalyst/reaction design to synthetic route planning, which often takes the form of unmanned systems. The ML algorithms and their application scenarios in unmanned systems for chemical synthesis were presented. The prospects for strengthening the connection between reaction pathway exploration and the existing automatic reaction platform and solutions for improving autonomation through information extraction, robots, computer vision, and intelligent scheduling were proposed.

OWL ontologies are a quite popular way to describe structured knowledge in terms of classes, relations among classes and class instances. In this paper, given a target class T of an OWL ontology, with a focus on ontologies with real- and boolean-valued data properties, we address the problem of learning graded fuzzy concept inclusion axioms with the aim of describing enough conditions for being an individual classified as instance of the class T. To do so, we present PN-OWL that is a two-stage learning algorithm made of a P-stage and an N-stage. Roughly, in the P-stage the algorithm tries to cover as many positive examples as possible (increase recall), without compromising too much precision, while in the N-stage, the algorithm tries to rule out as many false positives, covered by the P-stage, as possible. PN-OWL then aggregates the fuzzy inclusion axioms learnt at the P-stage and the N-stage by combining them via aggregation functions to allow for a final decision whether an individual is instance of T or not. We also illustrate its effectiveness by means of an experimentation. An interesting feature is that fuzzy datatypes are built automatically, the learnt fuzzy concept inclusions can be represented directly into Fuzzy OWL 2 and, thus, any Fuzzy OWL 2 reasoner can then be used to automatically determine/classify (and to which degree) whether an individual belongs to the target class T or not.

Taipei, Taiwan – At opposite ends of Southeast Asia, researchers Pornampai Narenpitak and Heri Kuswanto are both working on the same problem: Is it possible to mimic the cooling effects of volcanic eruptions to halt global warming? Using computer modelling and analysis, Narenpitak and Kuswanto are separately studying whether shooting large quantities of sulphur dioxide into the earth's stratosphere could have a similar effect on global temperatures as the eruption of Indonesia's Mount Tambora in 1815. The eruption, the most powerful in recorded history, spewed an estimated 150 cubic kilometres (150,000 gigalitres) of exploded rock and ash into the air, causing global temperatures to fall as much as 3 degrees Celsius (5.4 degrees Fahrenheit) in what became known as the "year without a summer". Stratospheric aerosol injection is among a number of nascent – and controversial – technologies in the field of solar geoengineering (SRM) that have been touted as potential solutions to mitigating the effects of climate change. Other proposed strategies include brightening marine clouds to reflect the sun or breaking up cirrus clouds that capture heat.

Cellular form and function emerge from complex mechanochemical systems within the cytoplasm. No systematic strategy currently exists to infer large-scale physical properties of a cell from its many molecular components. This is a significant obstacle to understanding biophysical processes such as cell adhesion and migration. Here, we develop a data-driven biophysical modeling approach to learn the mechanical behavior of adherent cells. We first train neural networks to predict forces generated by adherent cells from images of cytoskeletal proteins. Strikingly, experimental images of a single focal adhesion protein, such as zyxin, are sufficient to predict forces and generalize to unseen biological regimes. This protein field alone contains enough information to yield accurate predictions even if forces themselves are generated by many interacting proteins. We next develop two approaches - one explicitly constrained by physics, the other more agnostic - that help construct data-driven continuum models of cellular forces using this single focal adhesion field. Both strategies consistently reveal that cellular forces are encoded by two different length scales in adhesion protein distributions. Beyond adherent cell mechanics, our work serves as a case study for how to integrate neural networks in the construction of predictive phenomenological models in cell biology, even when little knowledge of the underlying microscopic mechanisms exist.