Daily Papers

Large neural networks are increasingly deployed with 1-4 bit weights and 16- or 32-bit activations, yet their dot products still use one multiplier per element. We show that a length-n dot product with k-bit weight codes can be computed with n+2^k additions and at most 2^k decodes and 2^k multiplications. Each weight code is used directly as an address offset that selects one of 2^k accumulators; each activation is added into the selected accumulator; and the accumulated sums are decoded and multiplied only once, at the end, in a fused decode-and-multiply step. The decoded weight vector is never formed. The refactoring is exact for integer arithmetic, works with integer or floating-point operands and with arbitrary, including nonlinear, decoders, and extends to group-wise scales and to matrix and tensor products. The multiplier count falls by n/2^k, while total arithmetic energy improves by a smaller, bounded factor that we quantify with a cost model. We describe a scatter-accumulate processing element (SA-PE) that replaces the MAC unit in a weight-stationary systolic array, with a load/stream/reduce/drain schedule in which a small, time-shareable multiplier runs only 2^k times per tile. Because decoded weights are not stored, local weight memory shrinks by up to w_d/k for w_d-bit decoded weights. An RTL implementation synthesized for FPGA and compared with a matched MAC array shows that an unshared SA-PE is larger than a MAC PE, and that the saving appears when the reduction multiplier is shared across PEs. Software models confirm exact integer equivalence and floating-point error no worse than the conventional pipeline. We do not claim the underlying identity is new, and we discuss related work on weight sharing and lookup-based kernels.

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels and memory-bound pipelines that underutilize GPUs. We show that a missing principle is making GNN-MD IO-aware, carefully accounting for reads and writes between GPU high-bandwidth memory (HBM) and on-chip SRAM. We present FlashSchNet, an efficient and accurate IO-aware SchNet-style GNN-MD framework built on four techniques: (1) flash radial basis, which fuses pairwise distance computation, Gaussian basis expansion, and cosine envelope into a single tiled pass, computing each distance once and reusing it across all basis functions; (2) flash message passing, which fuses cutoff, neighbor gather, filter multiplication, and reduction to avoid materializing edge tensors in HBM; (3) flash aggregation, which reformulates scatter-add via CSR segment reduce, reducing atomic writes by a factor of feature dimension and enabling contention-free accumulation in both forward and backward passes; (4) channel-wise 16-bit quantization that exploits the low per-channel dynamic range in SchNet MLP weights to further improve throughput with negligible accuracy loss. On a single NVIDIA RTX PRO 6000, FlashSchNet achieves 1000 ns/day aggregate simulation throughput over 64 parallel replicas on coarse-grained (CG) protein containing 269 beads (6.5x faster than CGSchNet baseline with 80% reduction of peak memory), surpassing classical force fields (e.g. MARTINI) while retaining SchNet-level accuracy and transferability.