There are more than 5.8 million cotton farmers in India according to the country's Textile Ministry. Every year, they face heavy losses due to pests attacking their crops. In 2017, farmers in the state of Maharashtra faced a loss of ₹15,000 crores ($2.1 billion) as 50% of the crop was under attack from pests. As a result, more than 55% of pesticide in India goes towards cotton farming. However, the wrong usage of these chemicals can damage the crop or reduce the quality.

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose genetic expert-guided learning (GEGL), a simple yet novel framework for training a deep neural network (DNN) to generate highly-rewarding molecules. Our main idea is to design a "genetic expert improvement" procedure, which generates high-quality targets for imitation learning of the DNN. Extensive experiments show that GEGL significantly improves over state-of-the-art methods. For example, GEGL manages to solve the penalized octanol-water partition coefficient optimization with a score of 31.40, while the best-known score in the literature is 27.22. Besides, for the GuacaMol benchmark with 20 tasks, our method achieves the highest score for 19 tasks, in comparison with state-of-the-art methods, and newly obtains the perfect score for three tasks. Our training code is available at https://github.com/

In a real life process evolving over time, the relationship between its relevant variables may change. Therefore, it is advantageous to have different inference models for each state of the process. Asymmetric hidden Markov models fulfil this dynamical requirement and provide a framework where the trend of the process can be expressed as a latent variable. In this paper, we modify these recent asymmetric hidden Markov models to have an asymmetric autoregressive component, allowing the model to choose the order of autoregression that maximizes its penalized likelihood for a given training set. Additionally, we show how inference, hidden states decoding and parameter learning must be adapted to fit the proposed model. Finally, we run experiments with synthetic and real data to show the capabilities of this new model.

Machine learning with application to questions in the physical sciences has become a widely used tool, successfully applied to classification, regression and optimization tasks in many areas. Research focus mostly lies in improving the accuracy of the machine learning models in numerical predictions, while scientific understanding is still almost exclusively generated by human researchers analysing numerical results and drawing conclusions. In this work, we shift the focus on the insights and the knowledge obtained by the machine learning models themselves. In particular, we study how it can be extracted and used to inspire human scientists to increase their intuitions and understanding of natural systems. We apply gradient boosting in decision trees to extract human interpretable insights from big data sets from chemistry and physics. In chemistry, we not only rediscover widely know rules of thumb but also find new interesting motifs that tell us how to control solubility and energy levels of organic molecules. At the same time, in quantum physics, we gain new understanding on experiments for quantum entanglement. The ability to go beyond numerics and to enter the realm of scientific insight and hypothesis generation opens the door to use machine learning to accelerate the discovery of conceptual understanding in some of the most challenging domains of science.

Mining is a traditionally analogue business. After all, the industry's symbol worldwide is a hammer and pick. Yet, despite the sector's antiquated reputation, some major mining companies are taking a progressive stance and proving digitisation and automation can achieve much better operational outcomes. Known as Mine 4.0, the industry is seeing digital transformation creep into everything from trucks, drills and trains to back-office processes, such as procurement and supply chain logistics. Miners have very little control over the revenue side of their business, as the global commodities crash of 2014 to 2015, when prices plunged by more than 30 per cent, and indeed the coronavirus epidemic demonstrate.

Civil engineering structures such as buildings, bridges, stadiums, and offshore structures play an import role in our daily life. However, constructing these structures requires lots of budget. Thus, how to cost-efficiently design structures satisfying all required design constraints is an important factor to structural engineers. Traditionally, mathematical gradient-based optimal techniques have been applied to the design of optimal structures. While, many practical engineering optimal problems are very complex and hard to solve by traditional method.

We propose a novel framework and algorithm for hierarchical planning based on the principle of delegation. This framework, the Markov Intent Process, features a collection of skills which are each specialised to perform a single task well. Skills are aware of their intended effects and are able to analyse planning goals to delegate planning to the best-suited skill. This principle dynamically creates a hierarchy of plans, in which each skill plans for sub-goals for which it is specialised. The proposed planning method features on-demand execution---skill policies are only evaluated when needed. Plans are only generated at the highest level, then expanded and optimised when the latest state information is available. The high-level plan retains the initial planning intent and previously computed skills, effectively reducing the computation needed to adapt to environmental changes. We show this planning approach is experimentally very competitive to classic planning and reinforcement learning techniques on a variety of domains, both in terms of solution length and planning time.

Forests are the major terrestrial ecosystem responsible for carbon sequestration and storage. The Amazon rainforest is the world's largest tropical rainforest encompassing up to 2,124,000 square miles, covering a large area in South America including nine countries. The majority of that area (69%) lies in Brazil. Thus, Amazonia holds about 20% of the total carbon contained in the world's terrestrial vegetation.1,5,7 But the rampant deforestation due to illegal logging, mining, cattle ranching, and soy plantation are examples of threats to the vast region.

Artificial intelligence (AI) is no longer the stuff of science fiction. The technology is already disrupting multiple industries, many of which impact you on a daily basis. Own an iPhone X? Its facial recognition system is powered by AI. Ever been redirected by Google Maps because of an accident or construction ahead? And those are just a couple of small examples.

A recent line of work focused on making adversarial training computationally efficient for deep learning models. In particular, Wong et al. (2020) showed that $\ell_\infty$-adversarial training with fast gradient sign method (FGSM) can fail due to a phenomenon called "catastrophic overfitting", when the model quickly loses its robustness over a single epoch of training. We show that adding a random step to FGSM, as proposed in Wong et al. (2020), does not prevent catastrophic overfitting, and that randomness is not important per se -- its main role being simply to reduce the magnitude of the perturbation. Moreover, we show that catastrophic overfitting is not inherent to deep and overparametrized networks, but can occur in a single-layer convolutional network with a few filters. In an extreme case, even a single filter can make the network highly non-linear locally, which is the main reason why FGSM training fails. Based on this observation, we propose a new regularization method, GradAlign, that prevents catastrophic overfitting by explicitly maximizing the gradient alignment inside the perturbation set and improves the quality of the FGSM solution. As a result, GradAlign allows to successfully apply FGSM training also for larger $\ell_\infty$-perturbations and reduce the gap to multi-step adversarial training. The code of our experiments is available at https://github.com/tml-epfl/understanding-fast-adv-training.