MADD: Multi-Agent Drug Discovery Orchestra

Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particularly large language models (LLMs), have enabled virtual screening methods that reduce costs and improve efficiency. However, the growing complexity of these tools has limited their accessibility to wet-lab researchers. Multi-agent systems offer a promising solution by combining the interpretability of LLMs with the precision of specialized models and tools. In this work, we present MADD, a multi-agent system that builds and executes customized hit identification pipelines from natural language queries. MADD employs four coordinated agents to handle key subtasks in de novo compound generation and screening. We evaluate MADD across seven drug discovery cases and demonstrate its superior performance compared to existing LLM-based solutions. Using MADD, we pioneer the application of AI-first drug design to five biological targets and release the identified hit molecules. Finally, we introduce a new benchmark of query-molecule pairs and docking scores for over three million compounds to contribute to the agentic future of drug design.

Oil reservoir recovery factor assessment using Bayesian networks based on advanced approaches to analogues clustering

The work focuses on the modelling and imputation of oil and gas reservoirs parameters, specifically, the problem of predicting the oil recovery factor (RF) using Bayesian networks (BNs). Recovery forecasting is critical for the oil and gas industry as it directly affects a company's profit. However, current approaches to forecasting the RF are complex and computationally expensive. In addition, they require vast amount of data and are difficult to constrain in the early stages of reservoir development. To address this problem, we propose a BN approach and describe ways to improve parameter predictions' accuracy. Various training hyperparameters for BNs were considered, and the best ones were used. The approaches of structure and parameter learning, data discretization and normalization, subsampling on analogues of the target reservoir, clustering of networks and data filtering were considered. Finally, a physical model of a synthetic oil reservoir was used to validate BNs' predictions of the RF. All approaches to modelling based on BNs provide full coverage of the confidence interval for the RF predicted by the physical model, but at the same time require less time and data for modelling, which demonstrates the possibility of using in the early stages of reservoirs development. The main result of the work can be considered the development of a methodology for studying the parameters of reservoirs based on Bayesian networks built on small amounts of data and with minimal involvement of expert knowledge. The methodology was tested on the example of the problem of the recovery factor imputation.

Data-driven PDE discovery with evolutionary approach

The data-driven models allow one to define the model structure in cases when a priori information is not sufficient to build other types of models. The possible way to obtain physical interpretation is the data-driven differential equation discovery techniques. The existing methods of PDE (partial derivative equations) discovery are bound with the sparse regression. However, sparse regression is restricting the resulting model form, since the terms for PDE are defined before regression. The evolutionary approach described in the article has a symbolic regression as the background instead and thus has fewer restrictions on the PDE form. The evolutionary method of PDE discovery (EPDE) is described and tested on several canonical PDEs. The question of robustness is examined on a noised data example.