chemistry (1) foundations (2) mathematics (1) molecular design (1) reinforcement learning (1) theory (3)

  • Automating the design of molecules with desirable properties can greatly accelerate the search for novel drugs and materials. However, to make further progress we need to go beyond graph-based approaches. In this blog post, we use ideas from reinforcement learning and quantum chemistry to make a first step towards 3D molecular design.
  • The theory of subjective probability describes ideally consistent behaviour and ought not, therefore, be taken too literally.
    — Leonard Jimmie Savage (1917–1971)
  • The theory of probabilities is at bottom nothing but common sense reduced to calculus; it enables us to appreciate with exactness that which accurate minds feel with a sort of instinct for which ofttimes they are unable to account.
    — Pierre-Simon Laplace (1749–1827)
  • What does it mean to combine variational inference with natural gradients? Can this scale to neural networks? What kind of approximations do we need to make? We take a detailed look at the mathematical derivations of such algorithms.
  • Automating the design of molecules with desirable properties can greatly accelerate the search for novel drugs and materials. However, to make further progress we need to go beyond graph-based approaches. In this blog post, we use ideas from reinforcement learning and quantum chemistry to make a first step towards 3D molecular design.
  • Automating the design of molecules with desirable properties can greatly accelerate the search for novel drugs and materials. However, to make further progress we need to go beyond graph-based approaches. In this blog post, we use ideas from reinforcement learning and quantum chemistry to make a first step towards 3D molecular design.
  • What does it mean to combine variational inference with natural gradients? Can this scale to neural networks? What kind of approximations do we need to make? We take a detailed look at the mathematical derivations of such algorithms.
  • The theory of subjective probability describes ideally consistent behaviour and ought not, therefore, be taken too literally.
    — Leonard Jimmie Savage (1917–1971)
  • The theory of probabilities is at bottom nothing but common sense reduced to calculus; it enables us to appreciate with exactness that which accurate minds feel with a sort of instinct for which ofttimes they are unable to account.
    — Pierre-Simon Laplace (1749–1827)