Sivan Ravid

Yoel Shoshan, Moshiko Raboh, Michal Ozery-Flato et al.

Large language models applied to vast biological datasets have the potential to transform biology by uncovering disease mechanisms and accelerating drug development. However, current models are often siloed, trained separately on small-molecules, proteins, or transcriptomic data, limiting their ability to capture complex, multi-modal interactions. Effective drug discovery requires computational tools that integrate multiple biological entities while supporting prediction and generation, a challenge existing models struggle to address. For this purpose, we present MAMMAL - Molecular Aligned Multi-Modal Architecture and Language - a versatile method applied to create a multi-task foundation model that learns from large-scale biological datasets across diverse modalities, including proteins, small-molecules, and omics. MAMMAL's structured prompt syntax supports classification, regression, and generation tasks while handling token and scalar inputs and outputs. Evaluated on eleven diverse downstream tasks, it reaches a new state of the art (SOTA) in nine tasks and is comparable to SOTA in two tasks, all within a unified architecture, unlike prior task-specific models. Additionally, we explored Alphafold 3 binding prediction capabilities on antibody-antigen and nanobody-antigen complexes showing significantly better classification performance of MAMMAL in 3 out of 4 targets. The model code and pretrained weights are publicly available at https://github.com/BiomedSciAI/biomed-multi-alignment and https://huggingface.co/ibm/biomed.omics.bl.sm.ma-ted-458m

Alex Golts, Vadim Ratner, Yoel Shoshan et al.

Bioactivity data plays a key role in drug discovery and repurposing. The resource-demanding nature of \textit{in vitro} and \textit{in vivo} experiments, as well as the recent advances in data-driven computational biochemistry research, highlight the importance of \textit{in silico} drug target interaction (DTI) prediction approaches. While numerous large public bioactivity data sources exist, research in the field could benefit from better standardization of existing data resources. At present, different research works that share similar goals are often difficult to compare properly because of different choices of data sources and train/validation/test split strategies. Additionally, many works are based on small data subsets, leading to results and insights of possible limited validity. In this paper we propose a way to standardize and represent efficiently a very large dataset curated from multiple public sources, split the data into train, validation and test sets based on different meaningful strategies, and provide a concrete evaluation protocol to accomplish a benchmark. We analyze the proposed data curation, prove its usefulness and validate the proposed benchmark through experimental studies based on an existing neural network model.

Yishai Shimoni, Ehud Karavani, Sivan Ravid et al.

Real world observational data, together with causal inference, allow the estimation of causal effects when randomized controlled trials are not available. To be accepted into practice, such predictive models must be validated for the dataset at hand, and thus require a comprehensive evaluation toolkit, as introduced here. Since effect estimation cannot be evaluated directly, we turn to evaluating the various observable properties of causal inference, namely the observed outcome and treatment assignment. We developed a toolkit that expands established machine learning evaluation methods and adds several causal-specific ones. Evaluations can be applied in cross-validation, in a train-test scheme, or on the training data. Multiple causal inference methods are implemented within the toolkit in a way that allows modular use of the underlying machine learning models. Thus, the toolkit is agnostic to the machine learning model that is used. We showcase our approach using a rheumatoid arthritis cohort (consisting of about 120K patients) extracted from the IBM MarketScan(R) Research Database. We introduce an iterative pipeline of data definition, model definition, and model evaluation. Using this pipeline, we demonstrate how each of the evaluation components helps drive model selection and refinement of data extraction criteria in a way that provides more reproducible results and ensures that the causal question is answerable with available data. Furthermore, we show how the evaluation toolkit can be used to ensure that performance is maintained when applied to subsets of the data, thus allowing exploration of questions that move towards personalized medicine.