Dimitrios Christofidellis

Matteo Manica, Jannis Born, Joris Cadow et al. · mit

With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery. They harness powerful representations learned from datasets to speed up the formulation of novel hypotheses with the potential to impact material discovery broadly. We present the Generative Toolkit for Scientific Discovery (GT4SD). This extensible open-source library enables scientists, developers, and researchers to train and use state-of-the-art generative models to accelerate scientific discovery focused on material design.

Dimitrios Christofidellis, Giorgio Giannone, Jannis Born et al. · mit

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose the first multi-domain, multi-task language model that can solve a wide range of tasks in both the chemical and natural language domains. Our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.

Daniele Comi, Dimitrios Christofidellis, Pier Francesco Piazza et al. · ibm-research

Intent discovery is a crucial task in natural language processing, and it is increasingly relevant for various of industrial applications. Identifying novel, unseen intents from user inputs remains one of the biggest challenges in this field. Herein, we propose Zero-Shot-BERT-Adapters, a two-stage method for multilingual intent discovery relying on a Transformer architecture, fine-tuned with Adapters. We train the model for Natural Language Inference (NLI) and later perform unknown intent classification in a zero-shot setting for multiple languages. In our evaluation, we first analyze the quality of the model after adaptive fine-tuning on known classes. Secondly, we evaluate its performance in casting intent classification as an NLI task. Lastly, we test the zero-shot performance of the model on unseen classes, showing how Zero-Shot-BERT-Adapters can effectively perform intent discovery by generating semantically similar intents, if not equal, to the ground-truth ones. Our experiments show how Zero-Shot-BERT-Adapters outperforms various baselines in two zero-shot settings: known intent classification and unseen intent discovery. The proposed pipeline holds the potential for broad application in customer care. It enables automated dynamic triage using a lightweight model that can be easily deployed and scaled in various business scenarios, unlike large language models. Zero-Shot-BERT-Adapters represents an innovative multi-language approach for intent discovery, enabling the online generation of novel intents. A Python package implementing the pipeline and the new datasets we compiled are available at the following link: https://github.com/GT4SD/zero-shot-bert-adapters.

Mara Graziani, Antonio Foncubierta, Dimitrios Christofidellis et al.

As the interplay between human-generated and synthetic data evolves, new challenges arise in scientific discovery concerning the integrity of the data and the stability of the models. In this work, we examine the role of synthetic data as opposed to that of real experimental data for scientific research. Our analyses indicate that nearly three-quarters of experimental datasets available on open-access platforms have relatively low adoption rates, opening new opportunities to enhance their discoverability and usability by automated methods. Additionally, we observe an increasing difficulty in distinguishing synthetic from real experimental data. We propose supplementing ongoing efforts in automating synthetic data detection by increasing the focus on watermarking real experimental data, thereby strengthening data traceability and integrity. Our estimates suggest that watermarking even less than half of the real world data generated annually could help sustain model robustness, while promoting a balanced integration of synthetic and human-generated content.

Dimitrios Christofidellis, Matteo Manica, Leonidas Georgopoulos et al.

Knowledge acquisition is the essential first step of any Knowledge Graph (KG) application. This knowledge can be extracted from a given corpus (KG generation process) or specified from an existing KG (KG specification process). Focusing on domain specific solutions, knowledge acquisition is a labor intensive task usually orchestrated and supervised by subject matter experts. Specifically, the domain of interest is usually manually defined and then the needed generation or extraction tools are utilized to produce the KG. Herein, we propose a supervised machine learning method, based on Transformers, for domain definition of a corpus. We argue why such automated definition of the domain's structure is beneficial both in terms of construction time and quality of the generated graph. The proposed method is extensively validated on three public datasets (WebNLG, NYT and DocRED) by comparing it with two reference methods based on CNNs and RNNs models. The evaluation shows the efficiency of our model in this task. Focusing on scientific document understanding, we present a new health domain dataset based on publications extracted from PubMed and we successfully utilize our method on this. Lastly, we demonstrate how this work lays the foundation for fully automated and unsupervised KG generation.