Fuchs et al. introduce the SE(3)-Transformer, which combines self-attention with SE(3)-equivariance for 3D point clouds and graphs. Invariant attention weights modulate equivariant value messages from tensor field networks, resolving angular filter constraints while enabling data-adaptive, anisotropic processing.
Cohen et al. introduce Spherical CNNs that achieve SO(3)-equivariance by defining cross-correlation on the sphere and rotation group, computed efficiently via generalized FFT algorithms from non-commutative harmonic analysis.
Baldi and Vershynin systematically classify the fundamental building blocks of attention (activation attention, output gating, synaptic gating) by source, target, and mechanism, then prove capacity bounds showing that gating introduces quadratic terms sparsely, gaining expressiveness without the full cost of polynomial activations.
ChemBERTa-3 provides a unified, scalable infrastructure for pretraining and benchmarking chemical foundation models. It addresses reproducibility gaps in previous studies like MoLFormer through standardized scaffold splitting and open-source tooling.
ChemDFM-R is a 14B-parameter chemical reasoning model that integrates a 101B-token dataset of atomized chemical knowledge. Using a mix-sourced distillation strategy and domain-specific reinforcement learning, it outperforms similarly sized models and DeepSeek-R1 on ChemEval.
This work investigates the scaling hypothesis for molecular transformers, training RoBERTa models on 77M SMILES from PubChem. It compares Masked Language Modeling (MLM) against Multi-Task Regression (MTR) pretraining, finding that MTR yields better downstream performance but is computationally heavier.
This methodological paper proposes a linear-attention transformer decoder trained on 1.1 billion molecules. It introduces pair-tuning for efficient property optimization and establishes empirical scaling laws relating inference compute to generation novelty.
This paper introduces ChemBERTa, a RoBERTa-based model pretrained on 77M SMILES strings. It systematically evaluates the impact of pretraining dataset size, tokenization strategies, and input representations (SMILES vs. SELFIES) on downstream MoleculeNet tasks, finding that performance scales positively with data size.
This paper introduces Chemformer, a BART-based sequence-to-sequence model pre-trained on 100M molecules using a ‘combined’ masking and augmentation task. It achieves top-1 accuracy on reaction prediction benchmarks while significantly reducing training time through transfer learning.
Proposes ‘InterFlow’, a method to learn continuous normalizing flows between arbitrary densities using stochastic interpolants. It avoids ODE backpropagation by minimizing a quadratic objective on the velocity field, enabling scalable ODE-based generation. On CIFAR-10, NLL matches ScoreSDE (2.99 bits per dim) with simulation-free training, though FID (10.27) trails dedicated image models (ScoreSDE: 2.92); the primary strength is tractable likelihood with efficient training cost.
Introduces Flow Matching, a scalable method for training CNFs by regressing vector fields of conditional probability paths. It generalizes diffusion and enables Optimal Transport paths for straighter, more efficient sampling.
This paper replaces discrete network layers with continuous ordinary differential equations (ODEs), allowing for adaptive computation depth and constant memory cost during training via the adjoint sensitivity method. It introduces Continuous Normalizing Flows and latent ODEs for time-series.