Sergei Ivanov

Gleb Bazhenov, Sergei Ivanov, Maxim Panov et al.

The problem of out-of-distribution detection for graph classification is far from being solved. The existing models tend to be overconfident about OOD examples or completely ignore the detection task. In this work, we consider this problem from the uncertainty estimation perspective and perform the comparison of several recently proposed methods. In our experiment, we find that there is no universal approach for OOD detection, and it is important to consider both graph representations and predictive categorical distribution.

Dmitrii Gavrilev, Nurlybek Amangeldiuly, Sergei Ivanov et al.

Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular approaches in recent years involve graph neural networks (GNNs), which are used to learn the topology and geometry of PL complexes. However, GNNs are computationally heavy and have poor scalability to graph sizes. On the other hand, traditional machine learning (ML) approaches, such as gradient-boosted decision trees (GBDTs), are lightweight yet extremely efficient for tabular data. We propose to use PL interaction features along with PL graph-level features in GBDT. We show that this combination outperforms the existing solutions.

Zofia Trstanova, Nadir El Manouzi, Maryline Chen et al.

In today's world, the presence of online disinformation and propaganda is more widespread than ever. Independent publishers are funded mostly via digital advertising, which is unfortunately also the case for those publishing disinformation content. The question of how to remove such publishers from advertising inventory has long been ignored, despite the negative impact on the open internet. In this work, we make the first step towards quickly detecting and red-flagging websites that potentially manipulate the public with disinformation. We build a machine learning model based on multilingual text embeddings that first determines whether the page mentions a topic of interest, then estimates the likelihood of the content being malicious, creating a shortlist of publishers that will be reviewed by human experts. Our system empowers internal teams to proactively, rather than defensively, blacklist unsafe content, thus protecting the reputation of the advertisement provider.

Jean Pachebat, Sergei Ivanov

Gradient Boosted Decision Trees (GBDTs) are dominant machine learning algorithms for modeling discrete or tabular data. Unlike neural networks with millions of trainable parameters, GBDTs optimize loss function in an additive manner and have a single trainable parameter per leaf, which makes it easy to apply high-order optimization of the loss function. In this paper, we introduce high-order optimization for GBDTs based on numerical optimization theory which allows us to construct trees based on high-order derivatives of a given loss function. In the experiments, we show that high-order optimization has faster per-iteration convergence that leads to reduced running time. Our solution can be easily parallelized and run on GPUs with little overhead on the code. Finally, we discuss future potential improvements such as automatic differentiation of arbitrary loss function and combination of GBDTs with neural networks.