placing whole Amino Acids:

placing OLED fragments:

We built a framework for fragment-based 3D molecular design using reinforcement learning. Scales to more than 100 atoms. Preprint: w/ @alex_zhigalin, @A_Aspuru_Guzik . Watch the agent design a molecule by placing fragments from Imatinib:

RT @HochreiterSepp: ArXiv LSTMs with SMILES and SELFIES perform better at generating complex molecules than graph….

RT @MarioKrenn6240: Deep Learning can help solving many questions in Science. But how does it think about the world?. We analyze deep gener….

RT @A_Aspuru_Guzik: At the interface of #machinelearning and #quantumoptics ! #generativemodels learn implicitly about entanglement and bui….

RT @wellingmax: Very nice blogpost by Fabian Fuchs on Alphafold.

RT @NMcgreivy: Stellarators are fusion reactors which use an optimized twisting magnetic cage to confine 100 million ℃ plasma. Here, I use….