Discovering life's directed metabolic (sub)paths to interpret human biochemical markers using the DSMN tool

2024-1-1

Progress and future of the computational design of antimicrobial peptides (AMPs): bio-inspired functional molecules

2024-1-1

InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Learning

2024-1-1

ChemGymRL: A customizable interactive framework for reinforcement learning for digital chemistry

2024-1-1

A reproducibility study of atomistic line graph neural networks for materials property prediction

2024-1-1

Efficiently solving the curse of feature-space dimensionality for improved peptide classification

2024-1-1

Tailoring Phosphine Ligands for Improved C‑H Activation: Insights from Δ-Machine Learning

2024-1-1

Contents list

2024-1-1

Auto-VTNA: An Automatic VTNA Platform for Determination of Global Rate Equations

2024-1-1

Knowledge Graph Representation of Zeolitic Crystalline Materials

2024-1-1

The future of self-driving laboratories: from human in the loop interactive AI to gamification

2024-1-1

Image and Data Mining in Reticular Chemistry Powered by GPT-4V

2024-1-1

ExpFlow: a graphical user interface for automated reproducible electrochemistry

2024-1-1

Self-Optimizing Bayesian for Continuous Flow Synthesis Process

2024-1-1

Active learning for regression of structure-property mapping: the importance of sampling and representation

2024-1-1

Front cover

2024-1-1

Using natural language processing (NLP)-inspired molecular embedding approach to predict Hansen solubility parameters

2024-1-1

Pareto Optimization to Accelerate Multi-Objective Virtual Screening

2024-1-1

Chebifier: Automating semantic classification in ChEBI with AI to accelerate data-driven discovery

2024-1-1

Message Passing Neural Network for Predicting Dipole Moment Dependent Core Electron Excitation Spectra

2024-1-1

A Multiobjective Closed-loop Approach Towards Autonomous Discovery of Electrocatalysts for Nitrogen Reduction

2024-1-1

Modelling kinetic isotope effects for SWERN Oxidation. DFT-based Transition State Theory is OK.

2024-1-1

Illuminating the property space in crystal structure prediction using Quality-Diversity algorithms

2024-1-1

Perspective on AI for accelerated materials design at the AI4Mat-2023 workshop at NeurIPS 2023

2024-1-1

DrugPose: benchmarking 3D generative methods for early stage drug discovery

2024-1-1

Deep-learning enabled photonic nanostructure discovery in arbitrarily large shape sets <i>via</i> linked latent space representation learning

2024-1-1

Every atom counts: Predicting sites of reaction based on chemistry within two bonds

2024-1-1

A Comprehensive Review of Emerging Approaches in Machine Learning for <i>De Novo</i> PROTAC Design

2024-1-1

Infrared spectra prediction using attention-based graph neural networks

2024-1-1

Machine Learning of Stability Scores from Kinetic Data

2024-1-1

Universal neural network potentials as descriptors: towards scalable chemical property prediction using quantum and classical computers

2024-1-1

An automated electrochemistry platform for studying pH-dependent molecular electrocatalysis

2024-1-1

Dismai-Bench: Benchmarking and designing generative models using disordered materials and interfaces

2024-1-1

Introduction to “Accelerate Conference 2022”

2024-1-1

Inverse design of metal-organic frameworks for direct air capture of CO₂ via deep reinforcement learning

2024-1-1

DeepSPInN – deep reinforcement learning for molecular structure prediction from infrared and ¹³C NMR spectra

2024-1-1

A Fast and Scalable Computational Topology Framework for the Euler Characteristic

2024-1-1

Contents list

2024-1-1

Inside front cover

2024-1-1

Autonomous cementitious materials formulation platform for critical infrastructure repair

2024-1-1

Chemical space analysis and property prediction for carbon capture solvent molecules

2024-1-1

Predicting small molecules solubility on endpoint devices using deep ensemble neural networks

2024-1-1

Contents list

2024-1-1

Back cover

2024-1-1

Back cover

2024-1-1

Inside front cover

2024-1-1

Front cover

2024-1-1

Race to the bottom: Bayesian optimisation for chemical problems

2024-1-1

Deep Learning-Based Recommendation System for Metal-Organic Frameworks (MOFs)

2024-1-1

Front cover

2024-1-1