C&EN

The Power of Hellmann–Feynman Theorem: Kohn–Sham DFT Energy Derivatives with Respect to the Parameters of the Exchange-Correlation Functional at Linear Cost

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marktechpost

A Coding Implementation to Build an AI Agent with Live Python Execution and Automated Validation

In this tutorial, we will discover how to harness the power of an advanced AI Agent, augmented with both Python execution and result-validation capabilities, to tackle complex computational tasks. By ...
IEEE

Machine Learning Evaluation Metric Discrepancies Across Programming Languages and Their Components in Medical Imaging Domains: Need for Standardization

Abstract: This study evaluates metrics for tasks such as classification, regression, clustering, correlation analysis, statistical tests, segmentation, and image-to-image (I2I) translation in medical ...
C&EN

Understanding the Core Limitations of Second-Order Correlation-Based Functionals Through: Functional, Orbital, and Eigenvalue-Driven Analysis

You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters ...
GitHub

SCOPE-RL: A Python library for offline reinforcement learning, off-policy evaluation, and selection

SCOPE-RL is an open-source Python Software for implementing the end-to-end procedure regarding offline Reinforcement Learning (offline RL), from data collection to offline policy learning, off-policy ...
GitHub

FRANK: Factuality Evaluation Benchmark

This repository contains the data for the FRANK Benchmark for factuality evaluation metrics (see our NAACL 2021 paper for more information). The data combines outputs from 9 models on 2 datasets with ...