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Inventions

Inventions is an international, scientific, peer-reviewed, open access journal published bimonthly online by MDPI.

Quartile Ranking JCR - Q2 (Engineering, Multidisciplinary)

All Articles (915)

Dual-target drug design addresses complex diseases and drug resistance, yet existing computational approaches struggle with simultaneous multi-protein optimization. This study presents SFG-Drug, a novel dual-target molecular generation model combining Monte Carlo tree search with gated recurrent unit neural networks for simultaneous MEK1 and mTOR targeting. The methodology employed DigFrag digital fragmentation on ZINC-250k dataset, integrated low-frequency masking techniques for enhanced diversity, and utilized molecular docking scores as reward functions. Comprehensive evaluation on MOSES benchmark demonstrated superior performance compared to state-of-the-art methods, achieving perfect validity (1.000), uniqueness (1.000), and novelty (1.000) scores with highest internal diversity indices (0.878 for IntDiv1, 0.860 for IntDiv2). Over 90% of generated molecules exhibited favorable binding affinity with both targets, showing optimal drug-like properties including QED values in [0.2, 0.7] range and high synthetic accessibility scores. Generated compounds demonstrated structural novelty with Tanimoto coefficients below 0.25 compared to known inhibitors while maintaining dual-target binding capability. The SFG-Drug model successfully bridges the gap between computational prediction and practical drug discovery, offering significant potential for developing new dual-target therapeutic agents and advancing AI-driven pharmaceutical research methodologies.

26 January 2026

Comprehensive workflow diagram of the SFG-Drug model architecture showing integration of Monte Carlo search with GRU neural networks for dual-target molecular generation. The asterisk indicates the symbol preceding and following it. The red cross indicates that this step is in a halted state at the current stage, and will continue to be executed at this position in the next stage. The red dashed rectangle indicates that this part of content corresponds to the branch fragment above.

Gadolinium-based contrast agents (GBCAs) are vital for glioma imaging yet pose safety, cost, and accessibility issues; predicting contrast enhancement from non-contrast MRI via machine learning (ML) provides a safer, economical alternative, as enhancement indicates tumor aggressiveness and informs treatment planning. However, scanner and population variability hinder robust model selection. To overcome this, a stability-aware framework was developed to identify reproducible ML pipelines for predicting glioma contrast enhancement across multicenter cohorts. A total of 1367 glioma cases from four TCIA datasets (UCSF-PDGM, UPENN-GB, BRATS-Africa, BRATS-TCGA-LGG) were analyzed, using non-contrast T1-weighted images as input and deriving enhancement status from paired post-contrast T1-weighted images; 108 IBSI-standardized radiomics features were extracted via PyRadiomics 3.1, then systematically combined with 48 dimensionality reduction algorithms and 25 classifiers into 1200 pipelines, evaluated through rotational validation (training on three datasets, external testing on the fourth, repeated across rotations) incorporating five-fold cross-validation and a composite score penalizing instability via standard deviation. Cross-validation accuracies spanned 0.91–0.96, with external testing yielding 0.87 (UCSF-PDGM), 0.98 (UPENN-GB), and 0.95 (BRATS-Africa), averaging ~0.93; F1, precision, and recall remained stable (0.87–0.96), while ROC-AUC varied (0.50–0.82) due to cohort heterogeneity, with the MI + ETr pipeline ranking highest for balanced accuracy and stability. This framework enables reliable, generalizable prediction of contrast enhancement from non-contrast glioma MRI, minimizing GBCA dependence and offering a scalable template for reproducible ML in neuro-oncology.

26 January 2026

Labeling workflow: non-contrast T1WI (a) used for feature extraction, contrast-enhanced T1WI (b) as ground truth for generation of radiologist-verified binary labels (red arrow, enhanced = 1, non-enhanced = 0), to be predicted from non-contrast imaging.

This research examines the feasibility of recovering and recycling condensate water, a waste byproduct generated by Atlas Copco ZR315 FF industrial air compressors utilizing oil-free rotary screw technology with integrated dryers. Given the growing severity of global water scarcity, finding alternative water sources is essential for sustainable industrial practices. This study specifically evaluates the potential of capturing and treating compressed air condensate as a viable method for water recovery. The investigation analyzes both the quantity and quality of condensate water produced by the ZR315 FF unit. It contrasts this recovery approach with traditional water production methods, such as desalination and atmospheric water generation (AWG) via dehumidification. The findings demonstrate that recovering condensate water from industrial air compressors is a cost-effective and energy-efficient substitute for conventional water production, especially in water-stressed areas like Morocco. The results show a significant opportunity to reduce industrial water usage and provide a sustainable source of process water. This research therefore supports the application of circular economy principles in industrial water management and offers practical solutions for overcoming water scarcity challenges within manufacturing environments.

14 January 2026

The two water Desalination Processes: Thermal and Reverse Osmosis (RO) [7].

Amid the increasing demand to reduce carbon emissions, replacing diesel buses with electric buses has become a key development direction in public transportation. However, a significant challenge in this transition lies in developing efficient charging strategies and accurately determining the required fleet size, as existing research often fails to adequately account for the impact of real-time traffic congestion on energy consumption. To address this gap, in this study, an optimized charging strategy is proposed, and the necessary fleet size is calculated using a deep reinforcement learning (DRL) approach, which integrates actual route characteristics and dynamic traffic congestion patterns into an electric bus operation model. Modeling is conducted based on Beijing Bus Route 400 to ensure the practical applicability of the proposed method. The results demonstrate that the proposed DRL method ensures operational completion while minimizing charging time, with the algorithm showing rapid and stable convergence. In the multi-route scenarios investigated in this study, the DRL-based charging strategy requires 40% more electric buses, with this figure decreasing to 24% when fast-charging technology is adopted. This study provides bus companies with valuable electric bus procurement and route operation references.

13 January 2026

Flowchart of this study on electric bus charging and fleet sizing optimization.

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Editors: Eugen Rusu, Kostas Belibassakis, George Lavidas

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Inventions - ISSN 2411-5134