In our latest work at the #ML4molecules workshop at #NeurIPS2020, we propose
- DimeNet++, roughly as fast as SchNet, but 4x more accurate
- the COLL dataset, which goes far beyond equilibrium mols (such as QM9)
- early steps in uncertainty for GNNs in MD
https://t.co/1Ft0BRweaC
If we want ML models for diverse molecular simulations, is it enough to develop them on limited datasets like MD17?
In our latest @TmlrOrg paper we look at 18 model components and hyperparameters on 9 datasets and find that, unfortunately, it isn't. What can we do instead?
A 🧵
For someone who hadn't been to a concert of this size, you made it magical and unforgettable @coldplay! The energy, the performance and the pledge to sustainability 🌍 at #ColdplayFrankfurt was simply great! Hats off for placing nature first!! 🙏
Looking forward to share our research in a week full of GNN keynotes. Today: ML for Pharma & Healthcare
https://t.co/L3yTyGg6fX; Thursday: #ecmlpkdd2020 https://t.co/dUYMRmaz5C; Friday: #netsci2020 - Dynamics On and Of Complex Networks https://t.co/9SpAjjHm0Y
Excited to announce the new DimeNet++ model!
10x faster and 10% more accurate than DimeNet. Highlight: U0 MAE of 6.3meV, i.e. 20% better.
This only relies on simple arch. improvements, no QM tricks!
Not written up yet, but it's all in our repo: https://t.co/l3klEegH4Y
You may or may not be a Kangana fan. You may or may not agree with her views. Yet one thing that all should and must agree on is that it takes serious courage to take on Bollywood’s nepotism, hypocrisy and elite gossip clubs who bully outsiders. 👏
T 3516 - .. just getting news of the passing of Irfaan Khan .. this is a most disturbing and sad news .. 🙏
An incredible talent .. a gracious colleague .. a prolific contributor to the World of Cinema .. left us too soon .. creating a huge vacuum ..
Prayers and duas 🙏
The charisma you brought to everything you did was pure magic. Your talent forged the way for so many in so many avenues.. You inspired so many of us. #IrrfanKhan you will truly be missed. Condolences to the family.
I can't speak for House, obviously - no one's written clever words for me to say - but I'm pretty sure he'd tell you it's not a matter of 'solving' Covid. This is an epidemic, not a diagnostic problem. We solve it together by staying apart.
The fifth Robert Galbraith crime novel, TROUBLED BLOOD, will be published on 29th September! Are you excited for the next chapter in #StrikeandRobin’s story?
South Korea has set up 'phone booths' that can test people for the #coronavirus in just 7 minutes. The country has earned praise for its mass testing amid the #Covid19 pandemic.
When this is over, what say we all pitch in and buy health care workers, couriers, hauliers, farmers, millers, grocers, bakers, sewage workers, power workers, teachers, fire fighters and police officers a bottle of something?