explainable ai

Computational and AI-Driven Ecosystem for Structure-Based Covalent Drug Discovery.

This Account describes a computational and AI-driven ecosystem for structure-based covalent drug discovery and dives into a suite of cutting-edge, AI-driven computational methods, exploring the potential of deep learning in tasks such as molecular docking, covalent binding site prediction, and lead optimization.

A virtual platform for automated hybrid organic-enzymatic synthesis planning

The results indicate that this fully automated, open-source system holds potential value for improving the efficiency and sustainability of molecular synthesis, and the integration of organic and enzymatic synthesis enhances molecule construction efficiency.

mRNABERT: advancing mRNA sequence design with a universal language model and comprehensive dataset

The authors develop mRNABERT, a foundational AI model that designs entire mRNA sequences and demonstrates superior performance across comprehensive benchmarks, which signifies a substantial leap forward in mRNA research and therapeutic development.

Unified and explainable molecular representation learning for imperfectly annotated data from the hypergraph view

OmniMol is presented, a framework using hypergraphs to improve predictions of molecular properties, addressing challenges of imperfect data annotation and enhancing model explainability, and achieves state-of-the-art performance in properties prediction.

Token-Mol 1.0: tokenized drug design with large language models

Token-Mol is presented, a token-only 3D drug design model that encodes both 2D and 3D structural information, along with molecular properties, into discrete tokens, which introduces a Gaussian cross-entropy loss function tailored for regression tasks, enabling superior performance across multiple downstream application...

HiCLR: Knowledge-Induced Hierarchical Contrastive Learning with Retrosynthesis Prediction Yields a Reaction Foundation Model

HiCLR is the first foundation model that can be broadly applied to various synthesis-related tasks, and it achieves state-of-the-art performance in reaction classification, reaction condition recommendation, reaction yield prediction, synthesis planning, and even molecular property prediction.

AI-driven PROTAC design overcomes oncogenic resilience by eliminating the CLIP1-LTK fusion protein.

The AI-guided development of a first-in-class proteolysis-targeting chimera (PROTAC) designed to selectively degrade the CLIP1-LTK fusion protein is reported, providing a promising therapeutic strategy for overcoming acquired resistance in kinase-driven cancers.

k-jinma/dogo-tutor: dogo-tutor v0.0.2 - Initial Release

This is the initial release of "dogo-tutor," an AI tutor designed for coding education. This release is created to archive the repository and obtain a DOI via Zenodo. Key Features Provides step-by-step hints (problem clarification, strategy, logic structuring, and partial code) rather than direct answers. Designed to o...

Neuro-Symbolic Reasoning via Temporal Logic Embedding

This paper introduces a novel approach to neuro-symbolic reasoning by embedding temporal logic rules directly into the weights of a neural network. The core challenge in combining neural networks with symbolic reasoning lies in the absence of a shared representation language. Our method addresses this by creating a mec...

Explainable AI-Driven Synthetic Data Generation

This paper explores the application of explainable artificial intelligence (XAI) techniques to the generation of synthetic data. The core claim is that XAI can significantly improve the quality and utility of synthetic data, ultimately facilitating the training of AI models while maintaining data privacy and ensuring d...

naganjaneyulu75/NeuroCareIoT: NeuroCareIoT v1.0.0

NeuroCareIoT v1.0.0 Initial release of NeuroCareIoT — Reliable Multimodal Edge-Based Alzheimer's Home Monitoring Using NeuroFuseNet. Features SafeFallNet for IMU-based fall detection WanderSenseNet for indoor localization and wandering-risk assessment DailyRoutineNet for temporal routine-deviation detection VitalRhythm...

Explainable Artificial Intelligence (AI) Modeling of Co-Exposure Synergies in Tobacco Farming Health Risk Assessment with Epidemiological Analysis