Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

We propose a novel method for gradient-based optimization of black-box simulators using differentiable local surrogate models. In fields such as physics and engineering, many processes are modeled with non-differentiable simulators with intractable likelihoods. Optimization of these forward models is particularly challenging, especially when the simulator is stochastic. To address such cases, we introduce the use of deep generative models to iteratively approximate the simulator in local neighborhoods of the parameter space. We demonstrate that these local surrogates can be used to approximate the gradient of the simulator, and thus enable gradient-based optimization of simulator parameters. In cases where the dependence of the simulator on the parameter space is constrained to a low dimensional submanifold, we observe that our method attains minima faster than baseline methods, including Bayesian optimization, numerical optimization and approaches using score function gradient estimators.

Anomaly detection is not an easy problem since distribution of anomalous samples is unknown a priori. We explore a novel method that gives a trade-off possibility between one-class and two-class approaches, and leads to a better performance on anomaly detection problems with small or non-representative anomalous samples. The method is evaluated using several data sets and compared to a set of conventional one-class and two-class approaches.

To attain its ultimate discovery goals, the luminosity of the Large Hadron Collider at CERN will increase so the amount of additional collisions will reach a level of 200 interaction per bunch crossing, a factor 7 w.r.t the current (2017) luminosity. This will be a challenge for the ATLAS and CMS experiments, in particular for track reconstruction algorithms. In terms of software, the increased combinatorial complexity will have to harnessed without any increase in budget. To engage the Computer Science community to contribute new ideas, we organized a Tracking Machine Learning challenge (TrackML) running on the Kaggle platform from March to June 2018, building on the experience of the successful Higgs Machine Learning challenge in 2014. The data were generated using [ACTS], an open source accurate tracking simulator, featuring a typical all silicon LHC tracking detector, with 10 layers of cylinders and disks. Simulated physics events (Pythia ttbar) overlaid with 200 additional collisions yield typically 10000 tracks (100000 hits) per event. The first lessons from the Accuracy phase of the challenge will be discussed.