Highlights of the Month: April 2020

Key words: JupyterLab; NMR; WSL; NLP tutorial/recipes

Research Papers 🎓

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Best Practices in Utilization of 2D-NMR Spectral Data as the Input for Chemometric Analysis in Biopharmaceutical Applications

Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods

DP4-AI automated NMR data analysis: straight from spectrometer to structure

Parameter-Efficient Transfer Learning for NLP

Software, Notebook, Github Repo and Tools 💻

NLP Paper Summaries

How to Setup Your JupyterLab Project Environment

Comparison of ASKCOS, molecule.one, and IBM RXN

nlp-tutorial

nlp-recipes

✍️ A carefully curated list of NLP paper summaries

Python wrapper for the IBM RXN for Chemistry API

Microsoft adds File Explorer integration to Windows Subsystem for Linux in new Windows 10 Fast Ring build

Announcing Windows 10 Insider Preview Build 19603

ULMFiT attention

Articles and Blog Posts 📃

Examining BERT’s raw embeddings

Overview of Active Learning for Deep Learning

How to Setup Your JupyterLab Project Environment

Adding Chemical Structures to a Recent COVID-19 Drug Repurposing Dataset

Explainable, data-efficient text classification

SMILES Formal Grammar

In Search of SARS-CoV-2 Antiviral: Adaptive Invariance for Molecular Property Prediction

New drawing options in the 2020.03 release (RDKit)

What’s new for Transformers at the ICLR 2020 Conference?

Notable Mentions ✨

Molecular comparisons by Maximum Common Sub-Structure (MCSS) and application to Matched Molecular Pair Analysis (MMPA)

Hey #cheminformatics tweeps, How do you quantify scaffold hopping in LBVS? Can you give me some pointers or code example? @iwatobipen @wpwalters @dr_greg_landrum @baoilleach

— Mohamed AbdulHameed (@curephile) April 7, 2020

Advancements in Graph Neural Networks: PGNNs, Pretraining, and OGB