$ abla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called $\nabla^2$DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level ($\omega$B97X-D/def2-SVP) for each conformation. Moreover, $\nabla^2$DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

nach0: Multimodal Natural and Chemical Languages Foundation Model

Large Language Models (LLMs) have substantially driven scientific progress in various domains, and many papers have demonstrated their ability to tackle complex problems with creative solutions. Our paper introduces a new foundation model, nach0, capable of solving various chemical and biological tasks: biomedical question answering, named entity recognition, molecular generation, molecular synthesis, attributes prediction, and others. nach0 is a multi-domain and multi-task encoder-decoder LLM pre-trained on unlabeled text from scientific literature, patents, and molecule strings to incorporate a range of chemical and linguistic knowledge. We employed instruction tuning, where specific task-related instructions are utilized to fine-tune nach0 for the final set of tasks. To train nach0 effectively, we leverage the NeMo framework, enabling efficient parallel optimization of both base and large model versions. Extensive experiments demonstrate that our model outperforms state-of-the-art baselines on single-domain and cross-domain tasks. Furthermore, it can generate high-quality outputs in molecular and textual formats, showcasing its effectiveness in multi-domain setups.

Data and models for stance and premise detection in COVID-19 tweets: insights from the Social Media Mining for Health 2022 shared task

The COVID-19 pandemic has sparked numerous discussions on social media platforms, with users sharing their views on topics such as mask-wearing and vaccination. To facilitate the evaluation of neural models for stance detection and premise classification, we organized the Social Media Mining for Health (SMM4H) 2022 Shared Task 2. This competition utilized manually annotated posts on three COVID-19-related topics: school closures, stay-at-home orders, and wearing masks. In this paper, we extend the previous work and present newly collected data on vaccination from Twitter to assess the performance of models on a different topic. To enhance the accuracy and effectiveness of our evaluation, we employed various strategies to aggregate tweet texts with claims, including models with feature-level (early) fusion and dual-view architectures from SMM4H 2022 leaderboard. Our primary objective was to create a valuable dataset and perform an extensive experimental evaluation to support future research in argument mining in the health domain.

Gradual Optimization Learning for Conformational Energy Minimization

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (oracle) as anti-gradients. However, this is a computationally expensive approach that requires many interactions with a physical simulator. One way to accelerate this procedure is to replace the physical simulator with a neural network. Despite recent progress in neural networks for molecular conformation energy prediction, such models are prone to distribution shift, leading to inaccurate energy minimization. We find that the quality of energy minimization with neural networks can be improved by providing optimization trajectories as additional training data. Still, it takes around $5 \times 10^5$ additional conformations to match the physical simulator's optimization quality. In this work, we present the Gradual Optimization Learning Framework (GOLF) for energy minimization with neural networks that significantly reduces the required additional data. The framework consists of an efficient data-collecting scheme and an external optimizer. The external optimizer utilizes gradients from the energy prediction model to generate optimization trajectories, and the data-collecting scheme selects additional training data to be processed by the physical simulator. Our results demonstrate that the neural network trained with GOLF performs on par with the oracle on a benchmark of diverse drug-like molecules using $50$x less additional data.

Vote'n'Rank: Revision of Benchmarking with Social Choice Theory

The development of state-of-the-art systems in different applied areas of machine learning (ML) is driven by benchmarks, which have shaped the paradigm of evaluating generalisation capabilities from multiple perspectives. Although the paradigm is shifting towards more fine-grained evaluation across diverse tasks, the delicate question of how to aggregate the performances has received particular interest in the community. In general, benchmarks follow the unspoken utilitarian principles, where the systems are ranked based on their mean average score over task-specific metrics. Such aggregation procedure has been viewed as a sub-optimal evaluation protocol, which may have created the illusion of progress. This paper proposes Vote'n'Rank, a framework for ranking systems in multi-task benchmarks under the principles of the social choice theory. We demonstrate that our approach can be efficiently utilised to draw new insights on benchmarking in several ML sub-fields and identify the best-performing systems in research and development case studies. The Vote'n'Rank's procedures are more robust than the mean average while being able to handle missing performance scores and determine conditions under which the system becomes the winner.

DetIE: Multilingual Open Information Extraction Inspired by Object Detection

State of the art neural methods for open information extraction (OpenIE) usually extract triplets (or tuples) iteratively in an autoregressive or predicate-based manner in order not to produce duplicates. In this work, we propose a different approach to the problem that can be equally or more successful. Namely, we present a novel single-pass method for OpenIE inspired by object detection algorithms from computer vision. We use an order-agnostic loss based on bipartite matching that forces unique predictions and a Transformer-based encoder-only architecture for sequence labeling. The proposed approach is faster and shows superior or similar performance in comparison with state of the art models on standard benchmarks in terms of both quality metrics and inference time. Our model sets the new state of the art performance of 67.7% F1 on CaRB evaluated as OIE2016 while being 3.35x faster at inference than previous state of the art. We also evaluate the multilingual version of our model in the zero-shot setting for two languages and introduce a strategy for generating synthetic multilingual data to fine-tune the model for each specific language. In this setting, we show performance improvement 15% on multilingual Re-OIE2016, reaching 75% F1 for both Portuguese and Spanish languages. Code and models are available at https://github.com/sberbank-ai/DetIE.

Findings of the The RuATD Shared Task 2022 on Artificial Text Detection in Russian

We present the shared task on artificial text detection in Russian, which is organized as a part of the Dialogue Evaluation initiative, held in 2022. The shared task dataset includes texts from 14 text generators, i.e., one human writer and 13 text generative models fine-tuned for one or more of the following generation tasks: machine translation, paraphrase generation, text summarization, text simplification. We also consider back-translation and zero-shot generation approaches. The human-written texts are collected from publicly available resources across multiple domains. The shared task consists of two sub-tasks: (i) to determine if a given text is automatically generated or written by a human; (ii) to identify the author of a given text. The first task is framed as a binary classification problem. The second task is a multi-class classification problem. We provide count-based and BERT-based baselines, along with the human evaluation on the first sub-task. A total of 30 and 8 systems have been submitted to the binary and multi-class sub-tasks, correspondingly. Most teams outperform the baselines by a wide margin. We publicly release our codebase, human evaluation results, and other materials in our GitHub repository (https://github.com/dialogue-evaluation/RuATD).

RuNNE-2022 Shared Task: Recognizing Nested Named Entities

The RuNNE Shared Task approaches the problem of nested named entity recognition. The annotation schema is designed in such a way, that an entity may partially overlap or even be nested into another entity. This way, the named entity "The Yermolova Theatre" of type "organization" houses another entity "Yermolova" of type "person". We adopt the Russian NEREL dataset for the RuNNE Shared Task. NEREL comprises news texts written in the Russian language and collected from the Wikinews portal. The annotation schema includes 29 entity types. The nestedness of named entities in NEREL reaches up to six levels. The RuNNE Shared Task explores two setups. (i) In the general setup all entities occur more or less with the same frequency. (ii) In the few-shot setup the majority of entity types occur often in the training set. However, some of the entity types are have lower frequency, being thus challenging to recognize. In the test set the frequency of all entity types is even. This paper reports on the results of the RuNNE Shared Task. Overall the shared task has received 156 submissions from nine teams. Half of the submissions outperform a straightforward BERT-based baseline in both setups. This paper overviews the shared task setup and discusses the submitted systems, discovering meaning insights for the problem of nested NER. The links to the evaluation platform and the data from the shared task are available in our github repository: https://github.com/dialogue-evaluation/RuNNE.

Near-Zero-Shot Suggestion Mining with a Little Help from WordNet

In this work, we explore the constructive side of online reviews: advice, tips, requests, and suggestions that users provide about goods, venues, services, and other items of interest. To reduce training costs and annotation efforts needed to build a classifier for a specific label set, we present and evaluate several entailment-based zero-shot approaches to suggestion classification in a label-fully-unseen fashion. In particular, we introduce the strategy of assigning target class labels to sentences in English language with user intentions, which significantly improves prediction quality. The proposed strategies are evaluated with a comprehensive experimental study that validated our results both quantitatively and qualitatively.

Selection of pseudo-annotated data for adverse drug reaction classification across drug groups

Automatic monitoring of adverse drug events (ADEs) or reactions (ADRs) is currently receiving significant attention from the biomedical community. In recent years, user-generated data on social media has become a valuable resource for this task. Neural models have achieved impressive performance on automatic text classification for ADR detection. Yet, training and evaluation of these methods are carried out on user-generated texts about a targeted drug. In this paper, we assess the robustness of state-of-the-art neural architectures across different drug groups. We investigate several strategies to use pseudo-labeled data in addition to a manually annotated train set. Out-of-dataset experiments diagnose the bottleneck of supervised models in terms of breakdown performance, while additional pseudo-labeled data improves overall results regardless of the text selection strategy.