ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style architecture running natively on MLX. The SCORE Euler skip connection replaces ChemProp’s hard-overwrite message passing
Tag: compchem
In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design.
AI/ML have reignited our thoughts on how we represent chemical structures and so it is very timely that we have a conference on Structural Representation.
UK Research and Innovation (UKRI) has announced a £76 million investment to launch four new national compute resources (NCRs). The funding covers both equipment and
Just a reminder the next Cambridge Cheminformatics meeting is on 18 February 2026, 4-5.30pm UK time, Hybrid (at the CCDC on Union Road, Cambridge/via Zoom)
Another addition to the superb MayaChemTools OpenFECalculateRelativeBindingFreeEnergySepTop.py to calculate Relative Binding Free Energy using a Separated Topologies (SepTop) approach. The script relies on the availability of OpenFE
A while back I wrote a post on the problems with maintaining scientific software, this seemed to strike a chord and I got a lot
LigandExtractor can be used to find all ligands in a file from the PDB. In addition to finding all possible ligands, it annotates any problems
Remote direct memory access (RDMA) is direct memory access from the memory of one computer into that of another without involving either computer’s operating system. This permits high-throughput, low-latency memory access over
It is that time of the year when Royal Society of Chemistry membership forms arrive in the letterbox. Most people don’t join any of the