Journal of chemical information and modeling
Mar 29, 2023
Applying deep learning concepts from image detection and graph theory has greatly advanced protein-ligand binding affinity prediction, a challenge with enormous ramifications for both drug discovery and protein engineering. We build upon these advanc...
Journal of chemical information and modeling
Mar 27, 2023
The applications of artificial intelligence, machine learning, and deep learning techniques in the field of materials science are becoming increasingly common due to their promising abilities to extract and utilize data-driven information from availa...
The remarkable recent advances in protein structure prediction have enabled computational modeling of protein structures with considerably higher accuracy than ever before. While state-of-the-art structure prediction methods provide self-assessment c...
Journal of chemical information and modeling
Mar 23, 2023
We introduce the AiZynthTrain Python package for training synthesis models in a robust, reproducible, and extensible way. It contains two pipelines that create a template-based one-step retrosynthesis model and a RingBreaker model that can be straigh...
Structural variants (SVs) are a major driver of genetic diversity and disease in the human genome and their discovery is imperative to advances in precision medicine. Existing SV callers rely on hand-engineered features and heuristics to model SVs, w...
. Developing Machine Learning models (N Gorre et al 2023) for clinical applications from scratch can be a cumbersome task requiring varying levels of expertise. Seasoned developers and researchers may also often face incompatible frameworks and data ...
The purpose of this study is to test the feasibility for deep CNN-based artificial intelligence methods for automatic classification of the mass margin and shape, while radiomic feature-based machine learning methods were also implemented in this stu...
Artificial intelligence (AI) has received great attention since the concept was proposed, and it has developed rapidly in recent years with applications in many fields. Meanwhile, newer iterations of smartphone hardware technologies which have excell...
is widely used as the model species in toxicity and risk assessment. For the first time, a global classification model was proposed in this paper for a two-class problem (Class - 1 with log1/IBC ≤ 4.2 and Class + 1 with log1/IBC > 4.2, the unit of I...