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GRAM-DTI: adaptive multimodal representation learning for drug target interaction prediction

arXiv.org Artificial Intelligence

Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on SMILES protein pairs and fail to exploit the rich multimodal information available for small molecules and proteins. We introduce GRAMDTI, a pretraining framework that integrates multimodal molecular and protein inputs into unified representations. GRAMDTI extends volume based contrastive learning to four modalities, capturing higher-order semantic alignment beyond conventional pairwise approaches. To handle modality informativeness, we propose adaptive modality dropout, dynamically regulating each modality's contribution during pre-training. Additionally, IC50 activity measurements, when available, are incorporated as weak supervision to ground representations in biologically meaningful interaction strengths. Experiments on four publicly available datasets demonstrate that GRAMDTI consistently outperforms state of the art baselines. Our results highlight the benefits of higher order multimodal alignment, adaptive modality utilization, and auxiliary supervision for robust and generalizable DTI prediction.


Self-Organized Construction by Minimal Surprise

arXiv.org Artificial Intelligence

For the robots to achieve a desired behavior, we can program them directly, train them, or give them an innate driver that makes the robots themselves desire the targeted behavior. With the minimal surprise approach, we implant in our robots the desire to make their world predictable. Here, we apply minimal surprise to collective construction. Simulated robots push blocks in a 2D torus grid world. In two variants of our experiment we either allow for emergent behaviors or predefine the expected environment of the robots. In either way, we evolve robot behaviors that move blocks to structure their environment and make it more predictable. The resulting controllers can be applied in collective construction by robots.